Molecule SMILES: CCC1(CCCO)CO1
Rotational constants A, B, C (GHz): 3.25037, 0.70486, 0.64145
Dipole moment mu (Debye): 1.5843
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1831.4142
Zero-point vibrational energy (Hartree): 0.203688
Internal energy at 0 K (Hartree): -425.407466
Internal energy at 298.15 K (Hartree): -425.396677
Enthalpy at 298.15 K (Hartree): -425.395733
Free energy at 298.15 K (Hartree): -425.444452
Heat capacity at 298.15 K (cal/mol K): 38.737
Atomization energy at 0 K (kcal/mol): -2100.3240787381
Atomization energy at 298.15 K (kcal/mol): -2113.9949898121
Atomization enthalpy at 298.15 K (kcal/mol): -2127.0358818501
Atomization free energy at 298.15 K (kcal/mol): -1947.2802812191