Molecule SMILES: OC12CC1N=COCC2
Rotational constants A, B, C (GHz): 2.67495, 1.64116, 1.20162
Dipole moment mu (Debye): 2.8225
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1042.0686
Zero-point vibrational energy (Hartree): 0.148762
Internal energy at 0 K (Hartree): -439.068659
Internal energy at 298.15 K (Hartree): -439.060802
Enthalpy at 298.15 K (Hartree): -439.059858
Free energy at 298.15 K (Hartree): -439.100826
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1739.8007054591
Atomization energy at 298.15 K (kcal/mol): -1750.8680816921
Atomization enthalpy at 298.15 K (kcal/mol): -1760.9439937051
Atomization free energy at 298.15 K (kcal/mol): -1616.85223958