Molecule SMILES: CC1(CO1)C1CCC1O
Rotational constants A, B, C (GHz): 2.58601, 1.41277, 1.19184
Dipole moment mu (Debye): 2.5931
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1147.499
Zero-point vibrational energy (Hartree): 0.181618
Internal energy at 0 K (Hartree): -424.197308
Internal energy at 298.15 K (Hartree): -424.188209
Enthalpy at 298.15 K (Hartree): -424.187265
Free energy at 298.15 K (Hartree): -424.231007
Heat capacity at 298.15 K (cal/mol K): 35.037
Atomization energy at 0 K (kcal/mol): -1968.7906622301
Atomization energy at 298.15 K (kcal/mol): -1981.744958026
Atomization enthalpy at 298.15 K (kcal/mol): -1993.599858054
Atomization free energy at 298.15 K (kcal/mol): -1827.0552044