Molecule SMILES: CCC1(C)C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.49436, 1.31428, 1.25555
Dipole moment mu (Debye): 1.8453
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1203.1756
Zero-point vibrational energy (Hartree): 0.203618
Internal energy at 0 K (Hartree): -388.236466
Internal energy at 298.15 K (Hartree): -388.22672
Enthalpy at 298.15 K (Hartree): -388.225776
Free energy at 298.15 K (Hartree): -388.270582
Heat capacity at 298.15 K (cal/mol K): 37.662
Atomization energy at 0 K (kcal/mol): -2129.6958925011
Atomization energy at 298.15 K (kcal/mol): -2144.0219229711
Atomization enthalpy at 298.15 K (kcal/mol): -2157.062815009
Atomization free energy at 298.15 K (kcal/mol): -1975.1071678241