Molecule SMILES: CCC12CC1C1OC1C2
Rotational constants A, B, C (GHz): 3.6687, 1.21751, 1.08837
Dipole moment mu (Debye): 1.8869
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1195.1431
Zero-point vibrational energy (Hartree): 0.183387
Internal energy at 0 K (Hartree): -387.074994
Internal energy at 298.15 K (Hartree): -387.066875
Enthalpy at 298.15 K (Hartree): -387.065931
Free energy at 298.15 K (Hartree): -387.107501
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -2028.7133791671
Atomization energy at 298.15 K (kcal/mol): -2042.2832612921
Atomization enthalpy at 298.15 K (kcal/mol): -2054.13816132
Atomization free energy at 298.15 K (kcal/mol): -1886.4859542811