Molecule SMILES: CC1(CCCC1)C1CO1
Rotational constants A, B, C (GHz): 2.81599, 1.2003, 1.14576
Dipole moment mu (Debye): 1.6221
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1233.8258
Zero-point vibrational energy (Hartree): 0.206639
Internal energy at 0 K (Hartree): -388.288137
Internal energy at 298.15 K (Hartree): -388.278969
Enthalpy at 298.15 K (Hartree): -388.278025
Free energy at 298.15 K (Hartree): -388.322221
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -2162.1199100401
Atomization energy at 298.15 K (kcal/mol): -2176.8086407121
Atomization enthalpy at 298.15 K (kcal/mol): -2189.84953275
Atomization free energy at 298.15 K (kcal/mol): -2007.5111050751