Molecule SMILES: O=CC12C3C1C1C3CN21
Rotational constants A, B, C (GHz): 3.92689, 1.53696, 1.40826
Dipole moment mu (Debye): 3.2061
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 929.9512
Zero-point vibrational energy (Hartree): 0.125053
Internal energy at 0 K (Hartree): -400.661326
Internal energy at 298.15 K (Hartree): -400.654743
Enthalpy at 298.15 K (Hartree): -400.653799
Free energy at 298.15 K (Hartree): -400.692404
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1621.214054639
Atomization energy at 298.15 K (kcal/mol): -1631.3043993591
Atomization enthalpy at 298.15 K (kcal/mol): -1640.194319362
Atomization free energy at 298.15 K (kcal/mol): -1511.2092169031