Molecule SMILES: C1C2C=C3CC1N1C2C31
Rotational constants A, B, C (GHz): 2.62617, 2.49151, 2.34873
Dipole moment mu (Debye): 1.5725
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 762.1616
Zero-point vibrational energy (Hartree): 0.152047
Internal energy at 0 K (Hartree): -364.736786
Internal energy at 298.15 K (Hartree): -364.731343
Enthalpy at 298.15 K (Hartree): -364.730399
Free energy at 298.15 K (Hartree): -364.766039
Heat capacity at 298.15 K (cal/mol K): 24.979
Atomization energy at 0 K (kcal/mol): -1804.8991166281
Atomization energy at 298.15 K (kcal/mol): -1817.4825546051
Atomization enthalpy at 298.15 K (kcal/mol): -1827.558466618
Atomization free energy at 298.15 K (kcal/mol): -1680.6341368671