Molecule SMILES: C1CC2C1C21CCCO1
Rotational constants A, B, C (GHz): 3.78571, 1.25064, 1.13968
Dipole moment mu (Debye): 1.2283
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1164.5539
Zero-point vibrational energy (Hartree): 0.18456
Internal energy at 0 K (Hartree): -387.064165
Internal energy at 298.15 K (Hartree): -387.056376
Enthalpy at 298.15 K (Hartree): -387.055432
Free energy at 298.15 K (Hartree): -387.096959
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -2021.9180842061
Atomization energy at 298.15 K (kcal/mol): -2035.6950443011
Atomization enthalpy at 298.15 K (kcal/mol): -2047.549944329
Atomization free energy at 298.15 K (kcal/mol): -1879.8707544031