Molecule SMILES: CN=C1CC(O1)C1CO1
Rotational constants A, B, C (GHz): 3.4797, 1.06814, 0.95824
Dipole moment mu (Debye): 2.8976
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1286.1441
Zero-point vibrational energy (Hartree): 0.146611
Internal energy at 0 K (Hartree): -439.054516
Internal energy at 298.15 K (Hartree): -439.04568
Enthalpy at 298.15 K (Hartree): -439.044736
Free energy at 298.15 K (Hartree): -439.089096
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1730.925845672
Atomization energy at 298.15 K (kcal/mol): -1741.378890594
Atomization enthalpy at 298.15 K (kcal/mol): -1751.454802607
Atomization free energy at 298.15 K (kcal/mol): -1609.49155901