Molecule SMILES: CC1CCC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.1803, 1.30744, 1.13528
Dipole moment mu (Debye): 1.4255
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1185.7654
Zero-point vibrational energy (Hartree): 0.207702
Internal energy at 0 K (Hartree): -388.3009
Internal energy at 298.15 K (Hartree): -388.292456
Enthalpy at 298.15 K (Hartree): -388.291512
Free energy at 298.15 K (Hartree): -388.333128
Heat capacity at 298.15 K (cal/mol K): 34.899
Atomization energy at 0 K (kcal/mol): -2170.1288074071
Atomization energy at 298.15 K (kcal/mol): -2185.2718545951
Atomization enthalpy at 298.15 K (kcal/mol): -2198.312746633
Atomization free energy at 298.15 K (kcal/mol): -2014.355345738