Molecule SMILES: CC12CC3CC1C23C#C
Rotational constants A, B, C (GHz): 2.40304, 1.65205, 1.27668
Dipole moment mu (Debye): 0.8354
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1076.3539
Zero-point vibrational energy (Hartree): 0.158885
Internal energy at 0 K (Hartree): -348.684028
Internal energy at 298.15 K (Hartree): -348.675859
Enthalpy at 298.15 K (Hartree): -348.674915
Free energy at 298.15 K (Hartree): -348.716305
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1920.3971681501
Atomization energy at 298.15 K (kcal/mol): -1932.1591968461
Atomization enthalpy at 298.15 K (kcal/mol): -1942.828104864
Atomization free energy at 298.15 K (kcal/mol): -1791.652401638