Molecule SMILES: CC12CN1CC(O)C2=O
Rotational constants A, B, C (GHz): 2.43532, 1.73781, 1.25684
Dipole moment mu (Debye): 0.7037
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1037.5709
Zero-point vibrational energy (Hartree): 0.147296
Internal energy at 0 K (Hartree): -439.083862
Internal energy at 298.15 K (Hartree): -439.075339
Enthalpy at 298.15 K (Hartree): -439.074395
Free energy at 298.15 K (Hartree): -439.116826
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1749.3407247861
Atomization energy at 298.15 K (kcal/mol): -1759.990180025
Atomization enthalpy at 298.15 K (kcal/mol): -1770.066092038
Atomization free energy at 298.15 K (kcal/mol): -1626.89238358