Molecule SMILES: CCC1OC1CCCO
Rotational constants A, B, C (GHz): 4.3127, 0.55635, 0.53852
Dipole moment mu (Debye): 2.8058
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 2142.2455
Zero-point vibrational energy (Hartree): 0.203488
Internal energy at 0 K (Hartree): -425.408071
Internal energy at 298.15 K (Hartree): -425.397072
Enthalpy at 298.15 K (Hartree): -425.396128
Free energy at 298.15 K (Hartree): -425.445707
Heat capacity at 298.15 K (cal/mol K): 38.589
Atomization energy at 0 K (kcal/mol): -2100.7037216831
Atomization energy at 298.15 K (kcal/mol): -2114.242855867
Atomization enthalpy at 298.15 K (kcal/mol): -2127.283747905
Atomization free energy at 298.15 K (kcal/mol): -1948.0678050141