Molecule SMILES: CC1CC2(O)CC2C1C
Rotational constants A, B, C (GHz): 2.58111, 1.38878, 1.06116
Dipole moment mu (Debye): 1.0807
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1233.7758
Zero-point vibrational energy (Hartree): 0.2058
Internal energy at 0 K (Hartree): -388.291175
Internal energy at 298.15 K (Hartree): -388.28193
Enthalpy at 298.15 K (Hartree): -388.280986
Free energy at 298.15 K (Hartree): -388.324474
Heat capacity at 298.15 K (cal/mol K): 36.968
Atomization energy at 0 K (kcal/mol): -2164.0262823821
Atomization energy at 298.15 K (kcal/mol): -2178.666694861
Atomization enthalpy at 298.15 K (kcal/mol): -2191.707586899
Atomization free energy at 298.15 K (kcal/mol): -2008.9248828521