Molecule SMILES: N=COCC1CCOC1
Rotational constants A, B, C (GHz): 4.58805, 0.75774, 0.71027
Dipole moment mu (Debye): 3.3582
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1616.0834
Zero-point vibrational energy (Hartree): 0.171803
Internal energy at 0 K (Hartree): -440.283205
Internal energy at 298.15 K (Hartree): -440.273979
Enthalpy at 298.15 K (Hartree): -440.273035
Free energy at 298.15 K (Hartree): -440.319413
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1874.0876314591
Atomization energy at 298.15 K (kcal/mol): -1886.073053359
Atomization enthalpy at 298.15 K (kcal/mol): -1897.334957382
Atomization free energy at 298.15 K (kcal/mol): -1740.303967677