Molecule SMILES: CN=C1CC(CCO)O1
Rotational constants A, B, C (GHz): 3.81735, 0.73576, 0.65765
Dipole moment mu (Debye): 0.9093
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1725.7557
Zero-point vibrational energy (Hartree): 0.169451
Internal energy at 0 K (Hartree): -440.278246
Internal energy at 298.15 K (Hartree): -440.268173
Enthalpy at 298.15 K (Hartree): -440.267229
Free energy at 298.15 K (Hartree): -440.314409
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -1870.9758143281
Atomization energy at 298.15 K (kcal/mol): -1882.4297361051
Atomization enthalpy at 298.15 K (kcal/mol): -1893.691640128
Atomization free energy at 298.15 K (kcal/mol): -1737.1639126411