Molecule SMILES: CCC1(CC)CC2OC12
Rotational constants A, B, C (GHz): 2.22797, 1.44132, 1.06786
Dipole moment mu (Debye): 1.8083
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1250.0647
Zero-point vibrational energy (Hartree): 0.204493
Internal energy at 0 K (Hartree): -388.25976
Internal energy at 298.15 K (Hartree): -388.250184
Enthalpy at 298.15 K (Hartree): -388.24924
Free energy at 298.15 K (Hartree): -388.293829
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -2144.3130871471
Atomization energy at 298.15 K (kcal/mol): -2158.7457941471
Atomization enthalpy at 298.15 K (kcal/mol): -2171.786686185
Atomization free energy at 298.15 K (kcal/mol): -1989.6948695471