Molecule SMILES: CC12C3CC(N13)C2=O
Rotational constants A, B, C (GHz): 3.0694, 2.67738, 1.72911
Dipole moment mu (Debye): 2.8721
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 769.3428
Zero-point vibrational energy (Hartree): 0.11923
Internal energy at 0 K (Hartree): -362.628292
Internal energy at 298.15 K (Hartree): -362.621586
Enthalpy at 298.15 K (Hartree): -362.620641
Free energy at 298.15 K (Hartree): -362.658998
Heat capacity at 298.15 K (cal/mol K): 25.503
Atomization energy at 0 K (kcal/mol): -1504.332973281
Atomization energy at 298.15 K (kcal/mol): -1513.456954141
Atomization enthalpy at 298.15 K (kcal/mol): -1521.753878139
Atomization free energy at 298.15 K (kcal/mol): -1403.2218206021