Molecule SMILES: CNC12CC1(C)OC2=O
Rotational constants A, B, C (GHz): 2.11323, 1.62278, 1.11092
Dipole moment mu (Debye): 5.1479
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1152.3963
Zero-point vibrational energy (Hartree): 0.145596
Internal energy at 0 K (Hartree): -439.074473
Internal energy at 298.15 K (Hartree): -439.065182
Enthalpy at 298.15 K (Hartree): -439.064238
Free energy at 298.15 K (Hartree): -439.109325
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -1743.4490427851
Atomization energy at 298.15 K (kcal/mol): -1753.616571112
Atomization enthalpy at 298.15 K (kcal/mol): -1763.692483125
Atomization free energy at 298.15 K (kcal/mol): -1622.185438571