Molecule SMILES: CC1C2CC1(C)C2C#C
Rotational constants A, B, C (GHz): 2.36885, 1.32854, 1.22976
Dipole moment mu (Debye): 0.7109
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1187.6795
Zero-point vibrational energy (Hartree): 0.181057
Internal energy at 0 K (Hartree): -349.882086
Internal energy at 298.15 K (Hartree): -349.872907
Enthalpy at 298.15 K (Hartree): -349.871962
Free energy at 298.15 K (Hartree): -349.915364
Heat capacity at 298.15 K (cal/mol K): 35.923
Atomization energy at 0 K (kcal/mol): -2044.3377257581
Atomization energy at 298.15 K (kcal/mol): -2057.2430758521
Atomization enthalpy at 298.15 K (kcal/mol): -2069.097348371
Atomization free energy at 298.15 K (kcal/mol): -1902.8501339831