Molecule SMILES: C1C(CO1)CCO
Rotational constants A, B, C (GHz): 7.87621, 1.20969, 1.12832
Dipole moment mu (Debye): 2.3887
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1032.2202
Zero-point vibrational energy (Hartree): 0.148082
Internal energy at 0 K (Hartree): -346.82246
Internal energy at 298.15 K (Hartree): -346.814622
Enthalpy at 298.15 K (Hartree): -346.813678
Free energy at 298.15 K (Hartree): -346.855436
Heat capacity at 298.15 K (cal/mol K): 26.923
Atomization energy at 0 K (kcal/mol): -1541.608890408
Atomization energy at 298.15 K (kcal/mol): -1551.799009059
Atomization enthalpy at 298.15 K (kcal/mol): -1561.283180085
Atomization free energy at 298.15 K (kcal/mol): -1431.044942153