Molecule SMILES: CNC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.29886, 1.95525, 1.41522
Dipole moment mu (Debye): 3.4994
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 880.6846
Zero-point vibrational energy (Hartree): 0.118635
Internal energy at 0 K (Hartree): -399.779631
Internal energy at 298.15 K (Hartree): -399.772193
Enthalpy at 298.15 K (Hartree): -399.771249
Free energy at 298.15 K (Hartree): -399.811545
Heat capacity at 298.15 K (cal/mol K): 27.228
Atomization energy at 0 K (kcal/mol): -1462.623705069
Atomization energy at 298.15 K (kcal/mol): -1471.2877218321
Atomization enthalpy at 298.15 K (kcal/mol): -1479.585273339
Atomization free energy at 298.15 K (kcal/mol): -1362.01455959