Molecule SMILES: CN1CC11C2OC1C=C2
Rotational constants A, B, C (GHz): 3.53332, 1.44837, 1.32623
Dipole moment mu (Debye): 2.1776
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1021.7861
Zero-point vibrational energy (Hartree): 0.147386
Internal energy at 0 K (Hartree): -401.855126
Internal energy at 298.15 K (Hartree): -401.847603
Enthalpy at 298.15 K (Hartree): -401.846659
Free energy at 298.15 K (Hartree): -401.886832
Heat capacity at 298.15 K (cal/mol K): 30.024
Atomization energy at 0 K (kcal/mol): -1742.482678925
Atomization energy at 298.15 K (kcal/mol): -1753.760270673
Atomization enthalpy at 298.15 K (kcal/mol): -1763.836182686
Atomization free energy at 298.15 K (kcal/mol): -1619.500955069