Molecule SMILES: CCC1C2CC1C2O
Rotational constants A, B, C (GHz): 3.64779, 1.44338, 1.24067
Dipole moment mu (Debye): 1.6301
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1063.7785
Zero-point vibrational energy (Hartree): 0.177502
Internal energy at 0 K (Hartree): -348.951391
Internal energy at 298.15 K (Hartree): -348.943417
Enthalpy at 298.15 K (Hartree): -348.942473
Free energy at 298.15 K (Hartree): -348.983668
Heat capacity at 298.15 K (cal/mol K): 30.999
Atomization energy at 0 K (kcal/mol): -1854.9994351881
Atomization energy at 298.15 K (kcal/mol): -1867.7711258651
Atomization enthalpy at 298.15 K (kcal/mol): -1879.033657397
Atomization free energy at 298.15 K (kcal/mol): -1721.7548016371