Molecule SMILES: CCCC12CC1(C)CO2
Rotational constants A, B, C (GHz): 3.19234, 0.93291, 0.84398
Dipole moment mu (Debye): 1.6299
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1525.2229
Zero-point vibrational energy (Hartree): 0.204083
Internal energy at 0 K (Hartree): -388.264308
Internal energy at 298.15 K (Hartree): -388.254333
Enthalpy at 298.15 K (Hartree): -388.253389
Free energy at 298.15 K (Hartree): -388.299458
Heat capacity at 298.15 K (cal/mol K): 37.164
Atomization energy at 0 K (kcal/mol): -2147.1669980791
Atomization energy at 298.15 K (kcal/mol): -2161.3493289881
Atomization enthalpy at 298.15 K (kcal/mol): -2174.390221026
Atomization free energy at 298.15 K (kcal/mol): -1993.2271177081