Molecule SMILES: CCCC12CC1OC2C
Rotational constants A, B, C (GHz): 2.90889, 0.98436, 0.84971
Dipole moment mu (Debye): 1.8143
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1490.0382
Zero-point vibrational energy (Hartree): 0.204329
Internal energy at 0 K (Hartree): -388.260956
Internal energy at 298.15 K (Hartree): -388.251145
Enthalpy at 298.15 K (Hartree): -388.250201
Free energy at 298.15 K (Hartree): -388.295897
Heat capacity at 298.15 K (cal/mol K): 36.834
Atomization energy at 0 K (kcal/mol): -2145.0635879111
Atomization energy at 298.15 K (kcal/mol): -2159.3488302961
Atomization enthalpy at 298.15 K (kcal/mol): -2172.389722334
Atomization free energy at 298.15 K (kcal/mol): -1990.9925581591