Molecule SMILES: CN=C1CC2OCC2O1
Rotational constants A, B, C (GHz): 3.71143, 1.21548, 1.0723
Dipole moment mu (Debye): 2.4869
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1169.1193
Zero-point vibrational energy (Hartree): 0.148143
Internal energy at 0 K (Hartree): -439.082175
Internal energy at 298.15 K (Hartree): -439.074011
Enthalpy at 298.15 K (Hartree): -439.073067
Free energy at 298.15 K (Hartree): -439.115841
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1748.2821171031
Atomization energy at 298.15 K (kcal/mol): -1759.156848073
Atomization enthalpy at 298.15 K (kcal/mol): -1769.232760086
Atomization free energy at 298.15 K (kcal/mol): -1626.274287215