Molecule SMILES: CCCC12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.86001, 0.96771, 0.92323
Dipole moment mu (Debye): 1.3909
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1418.2694
Zero-point vibrational energy (Hartree): 0.206755
Internal energy at 0 K (Hartree): -388.28245
Internal energy at 298.15 K (Hartree): -388.2737
Enthalpy at 298.15 K (Hartree): -388.272756
Free energy at 298.15 K (Hartree): -388.316112
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -2158.551266357
Atomization energy at 298.15 K (kcal/mol): -2173.5022957911
Atomization enthalpy at 298.15 K (kcal/mol): -2186.543187829
Atomization free energy at 298.15 K (kcal/mol): -2003.677652594