Molecule SMILES: CCC1(OCCO1)CO
Rotational constants A, B, C (GHz): 2.32434, 1.43329, 1.19906
Dipole moment mu (Debye): 1.4042
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1170.2973
Zero-point vibrational energy (Hartree): 0.181178
Internal energy at 0 K (Hartree): -461.362741
Internal energy at 298.15 K (Hartree): -461.352723
Enthalpy at 298.15 K (Hartree): -461.351779
Free energy at 298.15 K (Hartree): -461.398052
Heat capacity at 298.15 K (cal/mol K): 35.814
Atomization energy at 0 K (kcal/mol): -1935.9255058641
Atomization energy at 298.15 K (kcal/mol): -1948.3024933801
Atomization enthalpy at 298.15 K (kcal/mol): -1960.1573934081
Atomization free energy at 298.15 K (kcal/mol): -1794.9455688701