Molecule SMILES: CC1OC2(CC12)C(N)=O
Rotational constants A, B, C (GHz): 3.70133, 1.19072, 0.99687
Dipole moment mu (Debye): 2.9274
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1205.5963
Zero-point vibrational energy (Hartree): 0.146674
Internal energy at 0 K (Hartree): -439.088119
Internal energy at 298.15 K (Hartree): -439.079234
Enthalpy at 298.15 K (Hartree): -439.078289
Free energy at 298.15 K (Hartree): -439.121617
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -1752.0120305991
Atomization energy at 298.15 K (kcal/mol): -1762.4343275801
Atomization enthalpy at 298.15 K (kcal/mol): -1772.509612084
Atomization free energy at 298.15 K (kcal/mol): -1629.8987791991