Molecule SMILES: CC12CC3CC1C2(C)C3
Rotational constants A, B, C (GHz): 2.31588, 1.87727, 1.45923
Dipole moment mu (Debye): 0.0646
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1051.4057
Zero-point vibrational energy (Hartree): 0.20815
Internal energy at 0 K (Hartree): -351.186279
Internal energy at 298.15 K (Hartree): -351.178173
Enthalpy at 298.15 K (Hartree): -351.177228
Free energy at 298.15 K (Hartree): -351.218097
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -2234.8789510811
Atomization energy at 298.15 K (kcal/mol): -2250.2347238201
Atomization enthalpy at 298.15 K (kcal/mol): -2263.274988349
Atomization free energy at 298.15 K (kcal/mol): -2079.1042343941