Molecule SMILES: O=CN1C=C2CC3C1C23
Rotational constants A, B, C (GHz): 4.51656, 1.30102, 1.16222
Dipole moment mu (Debye): 3.6627
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1442
Electronic spatial extent r2 (Bohr^2): 1044.2181
Zero-point vibrational energy (Hartree): 0.125124
Internal energy at 0 K (Hartree): -400.662102
Internal energy at 298.15 K (Hartree): -400.655306
Enthalpy at 298.15 K (Hartree): -400.654361
Free energy at 298.15 K (Hartree): -400.69336
Heat capacity at 298.15 K (cal/mol K): 26.965
Atomization energy at 0 K (kcal/mol): -1621.701001623
Atomization energy at 298.15 K (kcal/mol): -1631.657686926
Atomization enthalpy at 298.15 K (kcal/mol): -1640.54697942
Atomization free energy at 298.15 K (kcal/mol): -1511.809115507