Molecule SMILES: CCC1(CC1)COCC
Rotational constants A, B, C (GHz): 2.44659, 0.892, 0.75143
Dipole moment mu (Debye): 0.8131
Isotropic polarizability alpha (Bohr^3): 90.46
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1690.7578
Zero-point vibrational energy (Hartree): 0.226914
Internal energy at 0 K (Hartree): -389.48056
Internal energy at 298.15 K (Hartree): -389.469505
Enthalpy at 298.15 K (Hartree): -389.468561
Free energy at 298.15 K (Hartree): -389.517701
Heat capacity at 298.15 K (cal/mol K): 40.037
Atomization energy at 0 K (kcal/mol): -2282.5244544331
Atomization energy at 298.15 K (kcal/mol): -2297.8061811101
Atomization enthalpy at 298.15 K (kcal/mol): -2312.033065158
Atomization free energy at 298.15 K (kcal/mol): -2116.462982709