Molecule SMILES: O=CC1OCCN=CO1
Rotational constants A, B, C (GHz): 3.46547, 1.20839, 0.94919
Dipole moment mu (Debye): 2.1071
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1185.7465
Zero-point vibrational energy (Hartree): 0.123857
Internal energy at 0 K (Hartree): -475.020308
Internal energy at 298.15 K (Hartree): -475.012132
Enthalpy at 298.15 K (Hartree): -475.011188
Free energy at 298.15 K (Hartree): -475.054045
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1573.1267849511
Atomization energy at 298.15 K (kcal/mol): -1582.216252816
Atomization enthalpy at 298.15 K (kcal/mol): -1591.106172819
Atomization free energy at 298.15 K (kcal/mol): -1464.278446302