Molecule SMILES: CC1C=C2COC3C1C23
Rotational constants A, B, C (GHz): 3.03413, 1.63675, 1.51461
Dipole moment mu (Debye): 1.0395
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 972.1069
Zero-point vibrational energy (Hartree): 0.161166
Internal energy at 0 K (Hartree): -385.834058
Internal energy at 298.15 K (Hartree): -385.826965
Enthalpy at 298.15 K (Hartree): -385.826021
Free energy at 298.15 K (Hartree): -385.865279
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1877.8664906571
Atomization energy at 298.15 K (kcal/mol): -1890.303091528
Atomization enthalpy at 298.15 K (kcal/mol): -1900.971999546
Atomization free energy at 298.15 K (kcal/mol): -1748.203050969