Molecule SMILES: CC12CC3(C)C4C1C2C34
Rotational constants A, B, C (GHz): 3.48348, 1.55196, 1.29943
Dipole moment mu (Debye): 0.0578
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1062.2859
Zero-point vibrational energy (Hartree): 0.183323
Internal energy at 0 K (Hartree): -349.924377
Internal energy at 298.15 K (Hartree): -349.91663
Enthalpy at 298.15 K (Hartree): -349.915686
Free energy at 298.15 K (Hartree): -349.955799
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -2070.875708877
Atomization energy at 298.15 K (kcal/mol): -2084.6796518591
Atomization enthalpy at 298.15 K (kcal/mol): -2096.534551887
Atomization free energy at 298.15 K (kcal/mol): -1928.2234603981