Molecule SMILES: CC12CNC1(C=O)C2O
Rotational constants A, B, C (GHz): 2.24024, 1.64719, 1.35985
Dipole moment mu (Debye): 2.8695
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1034.7241
Zero-point vibrational energy (Hartree): 0.146352
Internal energy at 0 K (Hartree): -439.053724
Internal energy at 298.15 K (Hartree): -439.045033
Enthalpy at 298.15 K (Hartree): -439.044089
Free energy at 298.15 K (Hartree): -439.086709
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1730.428858544
Atomization energy at 298.15 K (kcal/mol): -1740.972892271
Atomization enthalpy at 298.15 K (kcal/mol): -1751.048804284
Atomization free energy at 298.15 K (kcal/mol): -1607.993695027