Molecule SMILES: CCC1=CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.80351, 1.25701, 1.15095
Dipole moment mu (Debye): 1.3703
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1143.4079
Zero-point vibrational energy (Hartree): 0.159855
Internal energy at 0 K (Hartree): -385.849112
Internal energy at 298.15 K (Hartree): -385.841468
Enthalpy at 298.15 K (Hartree): -385.840524
Free energy at 298.15 K (Hartree): -385.881546
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1887.3130111431
Atomization energy at 298.15 K (kcal/mol): -1899.4038545551
Atomization enthalpy at 298.15 K (kcal/mol): -1910.072762573
Atomization free energy at 298.15 K (kcal/mol): -1758.4107398721