Molecule SMILES: O=CN1C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.20446, 1.31634, 1.15771
Dipole moment mu (Debye): 4.6058
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1071.4861
Zero-point vibrational energy (Hartree): 0.125047
Internal energy at 0 K (Hartree): -437.894465
Internal energy at 298.15 K (Hartree): -437.887158
Enthalpy at 298.15 K (Hartree): -437.886214
Free energy at 298.15 K (Hartree): -437.926698
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1630.8350226271
Atomization energy at 298.15 K (kcal/mol): -1640.470423322
Atomization enthalpy at 298.15 K (kcal/mol): -1649.360343325
Atomization free energy at 298.15 K (kcal/mol): -1521.298934114