Molecule SMILES: CC1(O)CC1C1CC1
Rotational constants A, B, C (GHz): 3.85127, 1.24245, 1.18111
Dipole moment mu (Debye): 1.3308
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1129.5769
Zero-point vibrational energy (Hartree): 0.175566
Internal energy at 0 K (Hartree): -348.976734
Internal energy at 298.15 K (Hartree): -348.967993
Enthalpy at 298.15 K (Hartree): -348.967049
Free energy at 298.15 K (Hartree): -349.009895
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1870.9023957751
Atomization energy at 298.15 K (kcal/mol): -1883.192787049
Atomization enthalpy at 298.15 K (kcal/mol): -1894.455318581
Atomization free energy at 298.15 K (kcal/mol): -1738.21248018