Molecule SMILES: COCCC1CC2CC12
Rotational constants A, B, C (GHz): 5.01449, 0.6692, 0.64435
Dipole moment mu (Debye): 1.135
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1830.4292
Zero-point vibrational energy (Hartree): 0.205518
Internal energy at 0 K (Hartree): -388.248696
Internal energy at 298.15 K (Hartree): -388.239105
Enthalpy at 298.15 K (Hartree): -388.23816
Free energy at 298.15 K (Hartree): -388.284048
Heat capacity at 298.15 K (cal/mol K): 35.332
Atomization energy at 0 K (kcal/mol): -2137.370327571
Atomization energy at 298.15 K (kcal/mol): -2151.7936219361
Atomization enthalpy at 298.15 K (kcal/mol): -2164.833886465
Atomization free energy at 298.15 K (kcal/mol): -1983.5572040181