Molecule SMILES: CN=C1OCC11CO1
Rotational constants A, B, C (GHz): 3.99914, 1.60314, 1.25944
Dipole moment mu (Debye): 2.2554
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 965.8914
Zero-point vibrational energy (Hartree): 0.117723
Internal energy at 0 K (Hartree): -399.760168
Internal energy at 298.15 K (Hartree): -399.752435
Enthalpy at 298.15 K (Hartree): -399.751491
Free energy at 298.15 K (Hartree): -399.79273
Heat capacity at 298.15 K (cal/mol K): 27.136
Atomization energy at 0 K (kcal/mol): -1450.4104974021
Atomization energy at 298.15 K (kcal/mol): -1458.88939901
Atomization enthalpy at 298.15 K (kcal/mol): -1467.186950517
Atomization free energy at 298.15 K (kcal/mol): -1350.207977755