Molecule SMILES: CCCC1(O)CC1CO
Rotational constants A, B, C (GHz): 2.70178, 0.80931, 0.69705
Dipole moment mu (Debye): 1.9082
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1720.3094
Zero-point vibrational energy (Hartree): 0.203075
Internal energy at 0 K (Hartree): -425.407826
Internal energy at 298.15 K (Hartree): -425.396801
Enthalpy at 298.15 K (Hartree): -425.395857
Free energy at 298.15 K (Hartree): -425.444344
Heat capacity at 298.15 K (cal/mol K): 40.113
Atomization energy at 0 K (kcal/mol): -2100.5499819781
Atomization energy at 298.15 K (kcal/mol): -2114.072800928
Atomization enthalpy at 298.15 K (kcal/mol): -2127.113692966
Atomization free energy at 298.15 K (kcal/mol): -1947.212510247