Molecule SMILES: CC1(CO)CC2CC2C1
Rotational constants A, B, C (GHz): 2.90706, 1.20631, 1.12039
Dipole moment mu (Debye): 1.5018
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1231.1782
Zero-point vibrational energy (Hartree): 0.206373
Internal energy at 0 K (Hartree): -388.289066
Internal energy at 298.15 K (Hartree): -388.279919
Enthalpy at 298.15 K (Hartree): -388.278975
Free energy at 298.15 K (Hartree): -388.322538
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -2162.702865901
Atomization energy at 298.15 K (kcal/mol): -2177.404774262
Atomization enthalpy at 298.15 K (kcal/mol): -2190.4456663
Atomization free energy at 298.15 K (kcal/mol): -2007.710025428