Molecule SMILES: CC12CN1C1C2OC1=O
Rotational constants A, B, C (GHz): 4.07021, 1.37292, 1.2552
Dipole moment mu (Debye): 3.7565
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1011.3388
Zero-point vibrational energy (Hartree): 0.124154
Internal energy at 0 K (Hartree): -437.849207
Internal energy at 298.15 K (Hartree): -437.841839
Enthalpy at 298.15 K (Hartree): -437.840894
Free energy at 298.15 K (Hartree): -437.880921
Heat capacity at 298.15 K (cal/mol K): 28.46
Atomization energy at 0 K (kcal/mol): -1602.435220305
Atomization energy at 298.15 K (kcal/mol): -1612.032342951
Atomization enthalpy at 298.15 K (kcal/mol): -1620.921635445
Atomization free energy at 298.15 K (kcal/mol): -1492.573454621