Molecule SMILES: OC1C2CC1(N2)C=O
Rotational constants A, B, C (GHz): 3.08021, 2.10097, 1.562
Dipole moment mu (Debye): 1.0316
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 825.0359
Zero-point vibrational energy (Hartree): 0.118591
Internal energy at 0 K (Hartree): -399.727552
Internal energy at 298.15 K (Hartree): -399.720357
Enthalpy at 298.15 K (Hartree): -399.719413
Free energy at 298.15 K (Hartree): -399.759291
Heat capacity at 298.15 K (cal/mol K): 26.66
Atomization energy at 0 K (kcal/mol): -1429.9436638581
Atomization energy at 298.15 K (kcal/mol): -1438.760165308
Atomization enthalpy at 298.15 K (kcal/mol): -1447.057716815
Atomization free energy at 298.15 K (kcal/mol): -1329.224704304