Molecule SMILES: CC1(CC1CO)NC=O
Rotational constants A, B, C (GHz): 1.98193, 1.54462, 1.13503
Dipole moment mu (Debye): 5.2044
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1169.1087
Zero-point vibrational energy (Hartree): 0.1699
Internal energy at 0 K (Hartree): -440.297056
Internal energy at 298.15 K (Hartree): -440.287297
Enthalpy at 298.15 K (Hartree): -440.286353
Free energy at 298.15 K (Hartree): -440.331813
Heat capacity at 298.15 K (cal/mol K): 35.935
Atomization energy at 0 K (kcal/mol): -1882.7792586181
Atomization energy at 298.15 K (kcal/mol): -1894.4302182211
Atomization enthalpy at 298.15 K (kcal/mol): -1905.6921222441
Atomization free energy at 298.15 K (kcal/mol): -1748.0850792771