Molecule SMILES: CC(=NO)COCC#N
Rotational constants A, B, C (GHz): 2.15921, 1.25258, 1.00491
Dipole moment mu (Debye): 2.9458
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1234.4578
Zero-point vibrational energy (Hartree): 0.133162
Internal energy at 0 K (Hartree): -455.101019
Internal energy at 298.15 K (Hartree): -455.09098
Enthalpy at 298.15 K (Hartree): -455.090036
Free energy at 298.15 K (Hartree): -455.13723
Heat capacity at 298.15 K (cal/mol K): 34.497
Atomization energy at 0 K (kcal/mol): -1611.5027253551
Atomization energy at 298.15 K (kcal/mol): -1620.311696697
Atomization enthalpy at 298.15 K (kcal/mol): -1629.794612705
Atomization free energy at 298.15 K (kcal/mol): -1497.469279839