Molecule SMILES: CC12CC1CC2CC#C
Rotational constants A, B, C (GHz): 3.38249, 1.00142, 0.89751
Dipole moment mu (Debye): 0.9849
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1381.5452
Zero-point vibrational energy (Hartree): 0.18117
Internal energy at 0 K (Hartree): -349.899558
Internal energy at 298.15 K (Hartree): -349.890267
Enthalpy at 298.15 K (Hartree): -349.889323
Free energy at 298.15 K (Hartree): -349.933608
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -2055.3015630061
Atomization energy at 298.15 K (kcal/mol): -2068.1366320921
Atomization enthalpy at 298.15 K (kcal/mol): -2079.99153212
Atomization free energy at 298.15 K (kcal/mol): -1914.2984081791