Molecule SMILES: O1C2C1C1C3C=CC1C23
Rotational constants A, B, C (GHz): 4.50816, 1.59681, 1.54712
Dipole moment mu (Debye): 1.8051
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 883.1966
Zero-point vibrational energy (Hartree): 0.13883
Internal energy at 0 K (Hartree): -384.626754
Internal energy at 298.15 K (Hartree): -384.621005
Enthalpy at 298.15 K (Hartree): -384.620061
Free energy at 298.15 K (Hartree): -384.656436
Heat capacity at 298.15 K (cal/mol K): 25.486
Atomization energy at 0 K (kcal/mol): -1748.1239848351
Atomization energy at 298.15 K (kcal/mol): -1759.6268523141
Atomization enthalpy at 298.15 K (kcal/mol): -1769.109768322
Atomization free energy at 298.15 K (kcal/mol): -1630.8657705681