Molecule SMILES: C1CC2CC1CC1OC21
Rotational constants A, B, C (GHz): 2.69514, 1.82648, 1.51804
Dipole moment mu (Debye): 1.8124
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 969.9096
Zero-point vibrational energy (Hartree): 0.18717
Internal energy at 0 K (Hartree): -387.1055
Internal energy at 298.15 K (Hartree): -387.098621
Enthalpy at 298.15 K (Hartree): -387.097677
Free energy at 298.15 K (Hartree): -387.136486
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -2047.8561687211
Atomization energy at 298.15 K (kcal/mol): -2062.2041620061
Atomization enthalpy at 298.15 K (kcal/mol): -2074.059062034
Atomization free energy at 298.15 K (kcal/mol): -1904.6743026461