Molecule SMILES: CC1(O)CCC1(C)CO
Rotational constants A, B, C (GHz): 2.34517, 1.26065, 1.23271
Dipole moment mu (Debye): 1.3888
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1211.3879
Zero-point vibrational energy (Hartree): 0.203172
Internal energy at 0 K (Hartree): -425.417325
Internal energy at 298.15 K (Hartree): -425.406872
Enthalpy at 298.15 K (Hartree): -425.405927
Free energy at 298.15 K (Hartree): -425.451596
Heat capacity at 298.15 K (cal/mol K): 40.309
Atomization energy at 0 K (kcal/mol): -2106.5106899691
Atomization energy at 298.15 K (kcal/mol): -2120.3924440671
Atomization enthalpy at 298.15 K (kcal/mol): -2133.432708596
Atomization free energy at 298.15 K (kcal/mol): -1951.7632055151