Molecule SMILES: CCC(C)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.33919, 1.05956, 0.99011
Dipole moment mu (Debye): 1.1411
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1394.8573
Zero-point vibrational energy (Hartree): 0.202527
Internal energy at 0 K (Hartree): -425.4117
Internal energy at 298.15 K (Hartree): -425.400778
Enthalpy at 298.15 K (Hartree): -425.399834
Free energy at 298.15 K (Hartree): -425.44738
Heat capacity at 298.15 K (cal/mol K): 40.806
Atomization energy at 0 K (kcal/mol): -2102.9809518441
Atomization energy at 298.15 K (kcal/mol): -2116.5684042211
Atomization enthalpy at 298.15 K (kcal/mol): -2129.609296259
Atomization free energy at 298.15 K (kcal/mol): -1949.1176275711