Molecule SMILES: OC12CCC3C(CC13)C2
Rotational constants A, B, C (GHz): 2.35331, 2.12659, 1.5548
Dipole moment mu (Debye): 1.3438
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 952.6337
Zero-point vibrational energy (Hartree): 0.186161
Internal energy at 0 K (Hartree): -387.094166
Internal energy at 298.15 K (Hartree): -387.087139
Enthalpy at 298.15 K (Hartree): -387.086195
Free energy at 298.15 K (Hartree): -387.124937
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -2040.743981715
Atomization energy at 298.15 K (kcal/mol): -2054.999103668
Atomization enthalpy at 298.15 K (kcal/mol): -2066.854003696
Atomization free energy at 298.15 K (kcal/mol): -1897.427201205