Molecule SMILES: CC1(CCC1)OCCO
Rotational constants A, B, C (GHz): 3.39271, 0.84025, 0.82736
Dipole moment mu (Debye): 2.3718
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1545.0691
Zero-point vibrational energy (Hartree): 0.204369
Internal energy at 0 K (Hartree): -425.409964
Internal energy at 298.15 K (Hartree): -425.399877
Enthalpy at 298.15 K (Hartree): -425.398933
Free energy at 298.15 K (Hartree): -425.445591
Heat capacity at 298.15 K (cal/mol K): 37.666
Atomization energy at 0 K (kcal/mol): -2101.8915962201
Atomization energy at 298.15 K (kcal/mol): -2116.0030186121
Atomization enthalpy at 298.15 K (kcal/mol): -2129.04391065
Atomization free energy at 298.15 K (kcal/mol): -1947.99501397