Molecule SMILES: CC12CC1OC(=N)C2=O
Rotational constants A, B, C (GHz): 2.67562, 1.72873, 1.19813
Dipole moment mu (Debye): 4.6514
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1024.2197
Zero-point vibrational energy (Hartree): 0.123962
Internal energy at 0 K (Hartree): -437.902263
Internal energy at 298.15 K (Hartree): -437.894337
Enthalpy at 298.15 K (Hartree): -437.893393
Free energy at 298.15 K (Hartree): -437.934675
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1635.7283378091
Atomization energy at 298.15 K (kcal/mol): -1644.975310433
Atomization enthalpy at 298.15 K (kcal/mol): -1653.8652304361
Atomization free energy at 298.15 K (kcal/mol): -1526.3045734071