Molecule SMILES: CC1(NC11COC1)C=O
Rotational constants A, B, C (GHz): 2.52881, 1.45673, 1.11157
Dipole moment mu (Debye): 2.1984
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1125.4706
Zero-point vibrational energy (Hartree): 0.145791
Internal energy at 0 K (Hartree): -439.047957
Internal energy at 298.15 K (Hartree): -439.039031
Enthalpy at 298.15 K (Hartree): -439.038087
Free energy at 298.15 K (Hartree): -439.081731
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -1726.810014141
Atomization energy at 298.15 K (kcal/mol): -1737.2065832531
Atomization enthalpy at 298.15 K (kcal/mol): -1747.282495266
Atomization free energy at 298.15 K (kcal/mol): -1604.869955225