Molecule SMILES: CN=C1OCC1CCO
Rotational constants A, B, C (GHz): 2.43628, 0.97952, 0.74016
Dipole moment mu (Debye): 1.7696
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1547.0892
Zero-point vibrational energy (Hartree): 0.169781
Internal energy at 0 K (Hartree): -440.273612
Internal energy at 298.15 K (Hartree): -440.263486
Enthalpy at 298.15 K (Hartree): -440.262542
Free energy at 298.15 K (Hartree): -440.309787
Heat capacity at 298.15 K (cal/mol K): 35.086
Atomization energy at 0 K (kcal/mol): -1868.0679376221
Atomization energy at 298.15 K (kcal/mol): -1879.488601422
Atomization enthalpy at 298.15 K (kcal/mol): -1890.750505445
Atomization free energy at 298.15 K (kcal/mol): -1734.263566043