Molecule SMILES: C1CC12COC(=N2)C=O
Rotational constants A, B, C (GHz): 3.78429, 1.12376, 0.93611
Dipole moment mu (Debye): 3.9437
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1228.3101
Zero-point vibrational energy (Hartree): 0.123787
Internal energy at 0 K (Hartree): -437.887977
Internal energy at 298.15 K (Hartree): -437.880001
Enthalpy at 298.15 K (Hartree): -437.879057
Free energy at 298.15 K (Hartree): -437.921164
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1626.763744235
Atomization energy at 298.15 K (kcal/mol): -1635.979341409
Atomization enthalpy at 298.15 K (kcal/mol): -1644.869261412
Atomization free energy at 298.15 K (kcal/mol): -1517.826299308