Molecule SMILES: CCC1CCOC1CO
Rotational constants A, B, C (GHz): 2.26579, 1.17958, 0.83258
Dipole moment mu (Debye): 2.6069
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1446.3321
Zero-point vibrational energy (Hartree): 0.206628
Internal energy at 0 K (Hartree): -425.432916
Internal energy at 298.15 K (Hartree): -425.423164
Enthalpy at 298.15 K (Hartree): -425.42222
Free energy at 298.15 K (Hartree): -425.468364
Heat capacity at 298.15 K (cal/mol K): 36.217
Atomization energy at 0 K (kcal/mol): -2116.294182788
Atomization energy at 298.15 K (kcal/mol): -2130.6158206951
Atomization enthalpy at 298.15 K (kcal/mol): -2143.656712733
Atomization free energy at 298.15 K (kcal/mol): -1962.2852764271