Molecule SMILES: CC1CCC1(O)CO
Rotational constants A, B, C (GHz): 3.32023, 1.57016, 1.35131
Dipole moment mu (Debye): 2.252
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1007.5494
Zero-point vibrational energy (Hartree): 0.175802
Internal energy at 0 K (Hartree): -386.130164
Internal energy at 298.15 K (Hartree): -386.121194
Enthalpy at 298.15 K (Hartree): -386.12025
Free energy at 298.15 K (Hartree): -386.163161
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1830.505248882
Atomization energy at 298.15 K (kcal/mol): -1842.6513130861
Atomization enthalpy at 298.15 K (kcal/mol): -1853.913844618
Atomization free energy at 298.15 K (kcal/mol): -1697.4563981391