Molecule SMILES: CCCC1(CC1C)OC
Rotational constants A, B, C (GHz): 1.9491, 1.10027, 0.86901
Dipole moment mu (Debye): 1.0849
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1542.1107
Zero-point vibrational energy (Hartree): 0.226214
Internal energy at 0 K (Hartree): -389.478426
Internal energy at 298.15 K (Hartree): -389.467175
Enthalpy at 298.15 K (Hartree): -389.466231
Free energy at 298.15 K (Hartree): -389.514955
Heat capacity at 298.15 K (cal/mol K): 40.991
Atomization energy at 0 K (kcal/mol): -2281.1853502271
Atomization energy at 298.15 K (kcal/mol): -2296.3440851401
Atomization enthalpy at 298.15 K (kcal/mol): -2310.570969188
Atomization free energy at 298.15 K (kcal/mol): -2114.7398429951