Molecule SMILES: CCC1(O)CC(C)C1O
Rotational constants A, B, C (GHz): 2.20705, 1.2138, 1.16117
Dipole moment mu (Debye): 1.0321
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1277.7624
Zero-point vibrational energy (Hartree): 0.203069
Internal energy at 0 K (Hartree): -425.420495
Internal energy at 298.15 K (Hartree): -425.409766
Enthalpy at 298.15 K (Hartree): -425.408822
Free energy at 298.15 K (Hartree): -425.455614
Heat capacity at 298.15 K (cal/mol K): 40.192
Atomization energy at 0 K (kcal/mol): -2108.4998934991
Atomization energy at 298.15 K (kcal/mol): -2122.208455113
Atomization enthalpy at 298.15 K (kcal/mol): -2135.249347151
Atomization free energy at 298.15 K (kcal/mol): -1954.2845366771