Molecule SMILES: CC(C)C1(O)CCC1O
Rotational constants A, B, C (GHz): 2.0873, 1.44235, 1.17737
Dipole moment mu (Debye): 2.7926
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1216.0945
Zero-point vibrational energy (Hartree): 0.203247
Internal energy at 0 K (Hartree): -425.4186
Internal energy at 298.15 K (Hartree): -425.408081
Enthalpy at 298.15 K (Hartree): -425.407137
Free energy at 298.15 K (Hartree): -425.453278
Heat capacity at 298.15 K (cal/mol K): 40.039
Atomization energy at 0 K (kcal/mol): -2107.3107639441
Atomization energy at 298.15 K (kcal/mol): -2121.151102448
Atomization enthalpy at 298.15 K (kcal/mol): -2134.191994486
Atomization free energy at 298.15 K (kcal/mol): -1952.818675653