Molecule SMILES: CCC1COC2CC1C2
Rotational constants A, B, C (GHz): 3.21291, 1.2078, 1.0554
Dipole moment mu (Debye): 1.4629
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1259.397
Zero-point vibrational energy (Hartree): 0.208068
Internal energy at 0 K (Hartree): -388.282795
Internal energy at 298.15 K (Hartree): -388.274468
Enthalpy at 298.15 K (Hartree): -388.273524
Free energy at 298.15 K (Hartree): -388.3155
Heat capacity at 298.15 K (cal/mol K): 33.452
Atomization energy at 0 K (kcal/mol): -2158.7677569621
Atomization energy at 298.15 K (kcal/mol): -2173.9842227031
Atomization enthalpy at 298.15 K (kcal/mol): -2187.025114741
Atomization free energy at 298.15 K (kcal/mol): -2003.293617086