Molecule SMILES: CC12CC3C(CC13)C2
Rotational constants A, B, C (GHz): 3.48324, 2.20921, 2.02591
Dipole moment mu (Debye): 0.0653
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0967
HOMO-LUMO gap (Hartree): 0.3624
Electronic spatial extent r2 (Bohr^2): 804.4636
Zero-point vibrational energy (Hartree): 0.179698
Internal energy at 0 K (Hartree): -311.84647
Internal energy at 298.15 K (Hartree): -311.840008
Enthalpy at 298.15 K (Hartree): -311.839064
Free energy at 298.15 K (Hartree): -311.876445
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1925.836416162
Atomization energy at 298.15 K (kcal/mol): -1939.5575279561
Atomization enthalpy at 298.15 K (kcal/mol): -1950.820059488
Atomization free energy at 298.15 K (kcal/mol): -1791.403280565