Molecule SMILES: OC12CC1(O)C(=O)NC2
Rotational constants A, B, C (GHz): 2.54462, 1.74286, 1.26355
Dipole moment mu (Debye): 2.2253
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 986.525
Zero-point vibrational energy (Hartree): 0.123797
Internal energy at 0 K (Hartree): -475.042146
Internal energy at 298.15 K (Hartree): -475.033696
Enthalpy at 298.15 K (Hartree): -475.032752
Free energy at 298.15 K (Hartree): -475.074964
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1586.8303264931
Atomization energy at 298.15 K (kcal/mol): -1595.7478568921
Atomization enthalpy at 298.15 K (kcal/mol): -1604.6377768951
Atomization free energy at 298.15 K (kcal/mol): -1477.4053070731