Molecule SMILES: C1CN1C1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.08118, 1.22664, 1.1993
Dipole moment mu (Debye): 1.0393
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1119.7213
Zero-point vibrational energy (Hartree): 0.172886
Internal energy at 0 K (Hartree): -365.935751
Internal energy at 298.15 K (Hartree): -365.928455
Enthalpy at 298.15 K (Hartree): -365.927511
Free energy at 298.15 K (Hartree): -365.967413
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1929.408824899
Atomization energy at 298.15 K (kcal/mol): -1942.606594187
Atomization enthalpy at 298.15 K (kcal/mol): -1953.86849821
Atomization free energy at 298.15 K (kcal/mol): -1793.284552547