Molecule SMILES: OC1CC2C1CC21CC1
Rotational constants A, B, C (GHz): 3.9073, 1.11797, 1.02493
Dipole moment mu (Debye): 1.503
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1237.3004
Zero-point vibrational energy (Hartree): 0.182799
Internal energy at 0 K (Hartree): -387.044766
Internal energy at 298.15 K (Hartree): -387.036465
Enthalpy at 298.15 K (Hartree): -387.035521
Free energy at 298.15 K (Hartree): -387.077753
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -2009.745037115
Atomization energy at 298.15 K (kcal/mol): -2023.200712602
Atomization enthalpy at 298.15 K (kcal/mol): -2035.05561263
Atomization free energy at 298.15 K (kcal/mol): -1867.818816549