Molecule SMILES: OC1C2CN3CC=C1C23
Rotational constants A, B, C (GHz): 3.09079, 1.78354, 1.49824
Dipole moment mu (Debye): 1.8496
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 922.2005
Zero-point vibrational energy (Hartree): 0.149565
Internal energy at 0 K (Hartree): -401.866564
Internal energy at 298.15 K (Hartree): -401.859539
Enthalpy at 298.15 K (Hartree): -401.858595
Free energy at 298.15 K (Hartree): -401.897701
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1749.660126867
Atomization energy at 298.15 K (kcal/mol): -1761.250218097
Atomization enthalpy at 298.15 K (kcal/mol): -1771.32613011
Atomization free energy at 298.15 K (kcal/mol): -1626.32135039