Molecule SMILES: CC(=O)C12CN1CC2O
Rotational constants A, B, C (GHz): 2.64083, 1.43575, 1.1069
Dipole moment mu (Debye): 1.2844
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1132.4422
Zero-point vibrational energy (Hartree): 0.146082
Internal energy at 0 K (Hartree): -439.056833
Internal energy at 298.15 K (Hartree): -439.047878
Enthalpy at 298.15 K (Hartree): -439.046934
Free energy at 298.15 K (Hartree): -439.090735
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1732.379784025
Atomization energy at 298.15 K (kcal/mol): -1742.7581553761
Atomization enthalpy at 298.15 K (kcal/mol): -1752.834067389
Atomization free energy at 298.15 K (kcal/mol): -1610.5200462611