Molecule SMILES: O=CC1C=CCN2CC12
Rotational constants A, B, C (GHz): 3.08059, 1.40821, 1.11668
Dipole moment mu (Debye): 1.4857
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1099.2267
Zero-point vibrational energy (Hartree): 0.148314
Internal energy at 0 K (Hartree): -401.934072
Internal energy at 298.15 K (Hartree): -401.926221
Enthalpy at 298.15 K (Hartree): -401.925277
Free energy at 298.15 K (Hartree): -401.96699
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1792.0220044391
Atomization energy at 298.15 K (kcal/mol): -1803.0937732351
Atomization enthalpy at 298.15 K (kcal/mol): -1813.169685248
Atomization free energy at 298.15 K (kcal/mol): -1669.8008214911