Molecule SMILES: OC1CC1C1CN1C=O
Rotational constants A, B, C (GHz): 3.85009, 0.91826, 0.81015
Dipole moment mu (Debye): 4.5546
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1398.1254
Zero-point vibrational energy (Hartree): 0.146459
Internal energy at 0 K (Hartree): -439.052281
Internal energy at 298.15 K (Hartree): -439.043333
Enthalpy at 298.15 K (Hartree): -439.042389
Free energy at 298.15 K (Hartree): -439.086759
Heat capacity at 298.15 K (cal/mol K): 32.56
Atomization energy at 0 K (kcal/mol): -1729.5233630571
Atomization energy at 298.15 K (kcal/mol): -1739.9061269711
Atomization enthalpy at 298.15 K (kcal/mol): -1749.982038984
Atomization free energy at 298.15 K (kcal/mol): -1608.025070477