Molecule SMILES: OC1(CC1)C1CNC1=O
Rotational constants A, B, C (GHz): 2.65675, 1.45965, 1.11276
Dipole moment mu (Debye): 2.7986
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1109.9461
Zero-point vibrational energy (Hartree): 0.14655
Internal energy at 0 K (Hartree): -439.084916
Internal energy at 298.15 K (Hartree): -439.075923
Enthalpy at 298.15 K (Hartree): -439.074979
Free energy at 298.15 K (Hartree): -439.118959
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -1750.0021192721
Atomization energy at 298.15 K (kcal/mol): -1760.356645281
Atomization enthalpy at 298.15 K (kcal/mol): -1770.432557294
Atomization free energy at 298.15 K (kcal/mol): -1628.2308602771