Molecule SMILES: CC12N=COC1CC2=O
Rotational constants A, B, C (GHz): 2.58556, 1.7253, 1.42392
Dipole moment mu (Debye): 3.0126
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 956.1645
Zero-point vibrational energy (Hartree): 0.123909
Internal energy at 0 K (Hartree): -437.909291
Internal energy at 298.15 K (Hartree): -437.901576
Enthalpy at 298.15 K (Hartree): -437.900632
Free energy at 298.15 K (Hartree): -437.941607
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1640.138471061
Atomization energy at 298.15 K (kcal/mol): -1649.517848084
Atomization enthalpy at 298.15 K (kcal/mol): -1658.407768087
Atomization free energy at 298.15 K (kcal/mol): -1530.654465795