Molecule SMILES: C1C2COC3C=CC1C23
Rotational constants A, B, C (GHz): 2.54524, 2.26264, 1.55561
Dipole moment mu (Debye): 1.6318
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 901.7931
Zero-point vibrational energy (Hartree): 0.163644
Internal energy at 0 K (Hartree): -385.895623
Internal energy at 298.15 K (Hartree): -385.889267
Enthalpy at 298.15 K (Hartree): -385.888323
Free energy at 298.15 K (Hartree): -385.926137
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1916.4990822421
Atomization energy at 298.15 K (kcal/mol): -1929.398157246
Atomization enthalpy at 298.15 K (kcal/mol): -1940.067065264
Atomization free energy at 298.15 K (kcal/mol): -1786.391993691