Molecule SMILES: C1CN1C1C=CC2OC12
Rotational constants A, B, C (GHz): 3.41633, 1.45695, 1.25021
Dipole moment mu (Debye): 1.3703
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1036.3431
Zero-point vibrational energy (Hartree): 0.14871
Internal energy at 0 K (Hartree): -401.888411
Internal energy at 298.15 K (Hartree): -401.881038
Enthalpy at 298.15 K (Hartree): -401.880094
Free energy at 298.15 K (Hartree): -401.920492
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1763.3693159901
Atomization energy at 298.15 K (kcal/mol): -1774.741034088
Atomization enthalpy at 298.15 K (kcal/mol): -1784.816946101
Atomization free energy at 298.15 K (kcal/mol): -1640.6229080091