Molecule SMILES: CCC12CC3CC1C23
Rotational constants A, B, C (GHz): 4.31597, 1.58593, 1.52626
Dipole moment mu (Debye): 0.2951
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 950.8165
Zero-point vibrational energy (Hartree): 0.178303
Internal energy at 0 K (Hartree): -311.825774
Internal energy at 298.15 K (Hartree): -311.818471
Enthalpy at 298.15 K (Hartree): -311.817527
Free energy at 298.15 K (Hartree): -311.857169
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1912.8494898981
Atomization energy at 298.15 K (kcal/mol): -1926.042866623
Atomization enthalpy at 298.15 K (kcal/mol): -1937.305398155
Atomization free energy at 298.15 K (kcal/mol): -1779.307417081