Molecule SMILES: CC1CC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.83946, 1.71793, 1.54654
Dipole moment mu (Debye): 1.3363
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 918.9575
Zero-point vibrational energy (Hartree): 0.178531
Internal energy at 0 K (Hartree): -349.001986
Internal energy at 298.15 K (Hartree): -348.994553
Enthalpy at 298.15 K (Hartree): -348.993609
Free energy at 298.15 K (Hartree): -349.032979
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1886.748253043
Atomization energy at 298.15 K (kcal/mol): -1899.8594260891
Atomization enthalpy at 298.15 K (kcal/mol): -1911.121957621
Atomization free energy at 298.15 K (kcal/mol): -1752.6978979361