Molecule SMILES: CC1C2(C)NC(=O)C12O
Rotational constants A, B, C (GHz): 1.9293, 1.56308, 1.4505
Dipole moment mu (Debye): 3.7899
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1074.6275
Zero-point vibrational energy (Hartree): 0.145536
Internal energy at 0 K (Hartree): -439.081567
Internal energy at 298.15 K (Hartree): -439.072226
Enthalpy at 298.15 K (Hartree): -439.071282
Free energy at 298.15 K (Hartree): -439.115097
Heat capacity at 298.15 K (cal/mol K): 34.68
Atomization energy at 0 K (kcal/mol): -1747.9005916311
Atomization energy at 298.15 K (kcal/mol): -1758.0367445081
Atomization enthalpy at 298.15 K (kcal/mol): -1768.112656521
Atomization free energy at 298.15 K (kcal/mol): -1625.807420519