Molecule SMILES: OC1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.94773, 2.10475, 2.02931
Dipole moment mu (Debye): 1.5358
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 823.7608
Zero-point vibrational energy (Hartree): 0.180852
Internal energy at 0 K (Hartree): -349.026676
Internal energy at 298.15 K (Hartree): -349.019727
Enthalpy at 298.15 K (Hartree): -349.018783
Free energy at 298.15 K (Hartree): -349.057325
Heat capacity at 298.15 K (cal/mol K): 28.47
Atomization energy at 0 K (kcal/mol): -1902.241450253
Atomization energy at 298.15 K (kcal/mol): -1915.656337655
Atomization enthalpy at 298.15 K (kcal/mol): -1926.918869187
Atomization free energy at 298.15 K (kcal/mol): -1767.9752320501