Molecule SMILES: C1C2CC=C3COC1C23
Rotational constants A, B, C (GHz): 2.93352, 2.00219, 1.45698
Dipole moment mu (Debye): 1.4091
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 928.8966
Zero-point vibrational energy (Hartree): 0.162828
Internal energy at 0 K (Hartree): -385.877653
Internal energy at 298.15 K (Hartree): -385.871153
Enthalpy at 298.15 K (Hartree): -385.870209
Free energy at 298.15 K (Hartree): -385.9082
Heat capacity at 298.15 K (cal/mol K): 27.494
Atomization energy at 0 K (kcal/mol): -1905.2227455121
Atomization energy at 298.15 K (kcal/mol): -1918.0314592201
Atomization enthalpy at 298.15 K (kcal/mol): -1928.700367238
Atomization free energy at 298.15 K (kcal/mol): -1775.1363647581