Molecule SMILES: C1C=CC=CCC2OC12
Rotational constants A, B, C (GHz): 2.49498, 1.73133, 1.21813
Dipole moment mu (Debye): 1.724
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1055.1458
Zero-point vibrational energy (Hartree): 0.161102
Internal energy at 0 K (Hartree): -385.873269
Internal energy at 298.15 K (Hartree): -385.865649
Enthalpy at 298.15 K (Hartree): -385.864705
Free energy at 298.15 K (Hartree): -385.905235
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1902.4717460561
Atomization energy at 298.15 K (kcal/mol): -1914.5776496841
Atomization enthalpy at 298.15 K (kcal/mol): -1925.246557702
Atomization free energy at 298.15 K (kcal/mol): -1773.2758005731