Molecule SMILES: CC(C)N=COC=O
Rotational constants A, B, C (GHz): 6.96363, 0.75052, 0.7114
Dipole moment mu (Debye): 4.1372
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1569.6437
Zero-point vibrational energy (Hartree): 0.139054
Internal energy at 0 K (Hartree): -401.026321
Internal energy at 298.15 K (Hartree): -401.017093
Enthalpy at 298.15 K (Hartree): -401.016149
Free energy at 298.15 K (Hartree): -401.060834
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1617.081280365
Atomization energy at 298.15 K (kcal/mol): -1626.399161506
Atomization enthalpy at 298.15 K (kcal/mol): -1635.882705023
Atomization free energy at 298.15 K (kcal/mol): -1504.732069005