Molecule SMILES: CC1(CC1)OCCCO
Rotational constants A, B, C (GHz): 4.37796, 0.59983, 0.57452
Dipole moment mu (Debye): 2.3266
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 2007.8724
Zero-point vibrational energy (Hartree): 0.203016
Internal energy at 0 K (Hartree): -425.400801
Internal energy at 298.15 K (Hartree): -425.38992
Enthalpy at 298.15 K (Hartree): -425.388975
Free energy at 298.15 K (Hartree): -425.437809
Heat capacity at 298.15 K (cal/mol K): 39.101
Atomization energy at 0 K (kcal/mol): -2096.1417312531
Atomization energy at 298.15 K (kcal/mol): -2109.7549114991
Atomization enthalpy at 298.15 K (kcal/mol): -2122.7951760281
Atomization free energy at 298.15 K (kcal/mol): -1943.111738932