Molecule SMILES: CC12CC1(C=CC2)C#C
Rotational constants A, B, C (GHz): 2.53598, 1.61097, 1.21635
Dipole moment mu (Debye): 0.9647
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1088.3477
Zero-point vibrational energy (Hartree): 0.158351
Internal energy at 0 K (Hartree): -348.727815
Internal energy at 298.15 K (Hartree): -348.719328
Enthalpy at 298.15 K (Hartree): -348.718383
Free energy at 298.15 K (Hartree): -348.760261
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1947.8739047331
Atomization energy at 298.15 K (kcal/mol): -1959.4363855671
Atomization enthalpy at 298.15 K (kcal/mol): -1970.104666076
Atomization free energy at 298.15 K (kcal/mol): -1819.2351872421