Molecule SMILES: CC1CC2CCC1O2
Rotational constants A, B, C (GHz): 3.23171, 2.06779, 1.87089
Dipole moment mu (Debye): 1.4228
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 844.2647
Zero-point vibrational energy (Hartree): 0.180625
Internal energy at 0 K (Hartree): -349.027338
Internal energy at 298.15 K (Hartree): -349.020473
Enthalpy at 298.15 K (Hartree): -349.019529
Free energy at 298.15 K (Hartree): -349.058149
Heat capacity at 298.15 K (cal/mol K): 27.931
Atomization energy at 0 K (kcal/mol): -1902.656861211
Atomization energy at 298.15 K (kcal/mol): -1916.124459369
Atomization enthalpy at 298.15 K (kcal/mol): -1927.386990901
Atomization free energy at 298.15 K (kcal/mol): -1768.4922994661