Molecule SMILES: OC1CC2CC2(O)C1
Rotational constants A, B, C (GHz): 3.65158, 1.74062, 1.58543
Dipole moment mu (Debye): 2.6708
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 877.1437
Zero-point vibrational energy (Hartree): 0.154388
Internal energy at 0 K (Hartree): -384.93439
Internal energy at 298.15 K (Hartree): -384.926937
Enthalpy at 298.15 K (Hartree): -384.925992
Free energy at 298.15 K (Hartree): -384.965465
Heat capacity at 298.15 K (cal/mol K): 29.956
Atomization energy at 0 K (kcal/mol): -1707.9979218301
Atomization energy at 298.15 K (kcal/mol): -1719.3188116991
Atomization enthalpy at 298.15 K (kcal/mol): -1729.394723712
Atomization free energy at 298.15 K (kcal/mol): -1587.1139605611