Molecule SMILES: C1C2OC3CC12CC=C3
Rotational constants A, B, C (GHz): 2.65491, 2.14304, 1.6125
Dipole moment mu (Debye): 1.7144
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 897.1149
Zero-point vibrational energy (Hartree): 0.16264
Internal energy at 0 K (Hartree): -385.866115
Internal energy at 298.15 K (Hartree): -385.859675
Enthalpy at 298.15 K (Hartree): -385.85873
Free energy at 298.15 K (Hartree): -385.89634
Heat capacity at 298.15 K (cal/mol K): 28.136
Atomization energy at 0 K (kcal/mol): -1897.98254667
Atomization energy at 298.15 K (kcal/mol): -1910.828910918
Atomization enthalpy at 298.15 K (kcal/mol): -1921.497191427
Atomization free energy at 298.15 K (kcal/mol): -1767.694108018