Molecule SMILES: CC1N=COCC2OC12
Rotational constants A, B, C (GHz): 2.6387, 1.70526, 1.20135
Dipole moment mu (Debye): 2.8021
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1053.2278
Zero-point vibrational energy (Hartree): 0.148289
Internal energy at 0 K (Hartree): -439.06427
Internal energy at 298.15 K (Hartree): -439.05622
Enthalpy at 298.15 K (Hartree): -439.055276
Free energy at 298.15 K (Hartree): -439.097396
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1737.0465684581
Atomization energy at 298.15 K (kcal/mol): -1747.992835454
Atomization enthalpy at 298.15 K (kcal/mol): -1758.068747467
Atomization free energy at 298.15 K (kcal/mol): -1614.69988371