Molecule SMILES: OCC1CC2CC2CO1
Rotational constants A, B, C (GHz): 3.5287, 1.13609, 0.95819
Dipole moment mu (Debye): 2.4311
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1271.681
Zero-point vibrational energy (Hartree): 0.184704
Internal energy at 0 K (Hartree): -424.217312
Internal energy at 298.15 K (Hartree): -424.209019
Enthalpy at 298.15 K (Hartree): -424.208075
Free energy at 298.15 K (Hartree): -424.250248
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1981.3433522661
Atomization energy at 298.15 K (kcal/mol): -1994.803420316
Atomization enthalpy at 298.15 K (kcal/mol): -2006.658320344
Atomization free energy at 298.15 K (kcal/mol): -1839.129105069