Molecule SMILES: CCC12CCC(C1)OC2
Rotational constants A, B, C (GHz): 2.99738, 1.3266, 1.22253
Dipole moment mu (Debye): 1.6687
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1166.0144
Zero-point vibrational energy (Hartree): 0.208362
Internal energy at 0 K (Hartree): -388.313435
Internal energy at 298.15 K (Hartree): -388.305151
Enthalpy at 298.15 K (Hartree): -388.304207
Free energy at 298.15 K (Hartree): -388.346005
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -2177.9946327221
Atomization energy at 298.15 K (kcal/mol): -2193.2380813501
Atomization enthalpy at 298.15 K (kcal/mol): -2206.278973388
Atomization free energy at 298.15 K (kcal/mol): -2022.4357791311