Molecule SMILES: C1CC11CC=CC2OC12
Rotational constants A, B, C (GHz): 2.85309, 1.6311, 1.28462
Dipole moment mu (Debye): 1.7868
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1035.4851
Zero-point vibrational energy (Hartree): 0.160789
Internal energy at 0 K (Hartree): -385.871297
Internal energy at 298.15 K (Hartree): -385.86392
Enthalpy at 298.15 K (Hartree): -385.862976
Free energy at 298.15 K (Hartree): -385.902862
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1901.2342983081
Atomization energy at 298.15 K (kcal/mol): -1913.4926866231
Atomization enthalpy at 298.15 K (kcal/mol): -1924.161594641
Atomization free energy at 298.15 K (kcal/mol): -1771.7867217161