Molecule SMILES: CC1CC2=C(N1)OC=C2
Rotational constants A, B, C (GHz): 3.84875, 1.34074, 1.11547
Dipole moment mu (Debye): 1.6512
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1111.1697
Zero-point vibrational energy (Hartree): 0.150324
Internal energy at 0 K (Hartree): -401.970978
Internal energy at 298.15 K (Hartree): -401.963496
Enthalpy at 298.15 K (Hartree): -401.962552
Free energy at 298.15 K (Hartree): -402.002963
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1815.180851593
Atomization energy at 298.15 K (kcal/mol): -1826.4841712101
Atomization enthalpy at 298.15 K (kcal/mol): -1836.560083223
Atomization free energy at 298.15 K (kcal/mol): -1692.3742027481