Molecule SMILES: CC1(CO)CCOCO1
Rotational constants A, B, C (GHz): 2.94162, 1.21988, 1.1078
Dipole moment mu (Debye): 1.7809
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1192.8421
Zero-point vibrational energy (Hartree): 0.183193
Internal energy at 0 K (Hartree): -461.365169
Internal energy at 298.15 K (Hartree): -461.356306
Enthalpy at 298.15 K (Hartree): -461.355362
Free energy at 298.15 K (Hartree): -461.398214
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -1937.4490977161
Atomization energy at 298.15 K (kcal/mol): -1950.5508581271
Atomization enthalpy at 298.15 K (kcal/mol): -1962.4057581551
Atomization free energy at 298.15 K (kcal/mol): -1795.047225328