Molecule SMILES: CNC12CC1(O)CC2=O
Rotational constants A, B, C (GHz): 2.04266, 1.67563, 1.10498
Dipole moment mu (Debye): 4.3649
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1140.8124
Zero-point vibrational energy (Hartree): 0.14547
Internal energy at 0 K (Hartree): -439.05319
Internal energy at 298.15 K (Hartree): -439.04392
Enthalpy at 298.15 K (Hartree): -439.042975
Free energy at 298.15 K (Hartree): -439.087446
Heat capacity at 298.15 K (cal/mol K): 34.25
Atomization energy at 0 K (kcal/mol): -1730.093768738
Atomization energy at 298.15 K (kcal/mol): -1740.2744747541
Atomization enthalpy at 298.15 K (kcal/mol): -1750.349759258
Atomization free energy at 298.15 K (kcal/mol): -1608.45616916