Molecule SMILES: CC1CCC(O1)C1CO1
Rotational constants A, B, C (GHz): 2.92118, 1.2407, 1.03382
Dipole moment mu (Debye): 1.3129
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1246.3919
Zero-point vibrational energy (Hartree): 0.182907
Internal energy at 0 K (Hartree): -424.218396
Internal energy at 298.15 K (Hartree): -424.2096
Enthalpy at 298.15 K (Hartree): -424.208656
Free energy at 298.15 K (Hartree): -424.252494
Heat capacity at 298.15 K (cal/mol K): 33.002
Atomization energy at 0 K (kcal/mol): -1982.0235720221
Atomization energy at 298.15 K (kcal/mol): -1995.1680030451
Atomization enthalpy at 298.15 K (kcal/mol): -2007.0229030731
Atomization free energy at 298.15 K (kcal/mol): -1840.5384902831