Molecule SMILES: CN1CC1C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.18971, 1.59297, 1.19558
Dipole moment mu (Debye): 2.9712
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1098.7042
Zero-point vibrational energy (Hartree): 0.1451
Internal energy at 0 K (Hartree): -439.031129
Internal energy at 298.15 K (Hartree): -439.022118
Enthalpy at 298.15 K (Hartree): -439.021174
Free energy at 298.15 K (Hartree): -439.065298
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1716.2502926891
Atomization energy at 298.15 K (kcal/mol): -1726.593523536
Atomization enthalpy at 298.15 K (kcal/mol): -1736.669435549
Atomization free energy at 298.15 K (kcal/mol): -1594.558099828