Molecule SMILES: CCCC1(C)CC1OC
Rotational constants A, B, C (GHz): 2.13261, 0.98722, 0.81895
Dipole moment mu (Debye): 1.0799
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1602.0204
Zero-point vibrational energy (Hartree): 0.226291
Internal energy at 0 K (Hartree): -389.477235
Internal energy at 298.15 K (Hartree): -389.466019
Enthalpy at 298.15 K (Hartree): -389.465075
Free energy at 298.15 K (Hartree): -389.513728
Heat capacity at 298.15 K (cal/mol K): 40.837
Atomization energy at 0 K (kcal/mol): -2280.4379870081
Atomization energy at 298.15 K (kcal/mol): -2295.6186847361
Atomization enthalpy at 298.15 K (kcal/mol): -2309.845568784
Atomization free energy at 298.15 K (kcal/mol): -2113.9698894521