Molecule SMILES: CC1(CC(O)C1)NC=O
Rotational constants A, B, C (GHz): 3.34933, 1.02182, 1.00514
Dipole moment mu (Debye): 4.7618
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1275.589
Zero-point vibrational energy (Hartree): 0.169485
Internal energy at 0 K (Hartree): -440.299587
Internal energy at 298.15 K (Hartree): -440.290005
Enthalpy at 298.15 K (Hartree): -440.289061
Free energy at 298.15 K (Hartree): -440.333966
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1884.367483897
Atomization energy at 298.15 K (kcal/mol): -1896.129512593
Atomization enthalpy at 298.15 K (kcal/mol): -1907.3914166161
Atomization free energy at 298.15 K (kcal/mol): -1749.436106154