Molecule SMILES: O=CC12CN1CC21CO1
Rotational constants A, B, C (GHz): 2.77554, 1.51863, 1.16497
Dipole moment mu (Debye): 4.0826
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1051.6174
Zero-point vibrational energy (Hartree): 0.122848
Internal energy at 0 K (Hartree): -437.814626
Internal energy at 298.15 K (Hartree): -437.806797
Enthalpy at 298.15 K (Hartree): -437.805853
Free energy at 298.15 K (Hartree): -437.847151
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1580.735331576
Atomization energy at 298.15 K (kcal/mol): -1590.0431725731
Atomization enthalpy at 298.15 K (kcal/mol): -1598.933092576
Atomization free energy at 298.15 K (kcal/mol): -1471.382475691