Molecule SMILES: CC12C3CN(C13)C2=O
Rotational constants A, B, C (GHz): 3.03369, 2.73568, 1.7614
Dipole moment mu (Debye): 4.2578
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 761.9008
Zero-point vibrational energy (Hartree): 0.119055
Internal energy at 0 K (Hartree): -362.616243
Internal energy at 298.15 K (Hartree): -362.609534
Enthalpy at 298.15 K (Hartree): -362.60859
Free energy at 298.15 K (Hartree): -362.646982
Heat capacity at 298.15 K (cal/mol K): 25.534
Atomization energy at 0 K (kcal/mol): -1496.77211734
Atomization energy at 298.15 K (kcal/mol): -1505.894215673
Atomization enthalpy at 298.15 K (kcal/mol): -1514.19176718
Atomization free energy at 298.15 K (kcal/mol): -1395.681672458