Molecule SMILES: OC12CC3(CC1C23)C#C
Rotational constants A, B, C (GHz): 3.97578, 1.2423, 1.1148
Dipole moment mu (Debye): 1.4169
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1102.7142
Zero-point vibrational energy (Hartree): 0.134907
Internal energy at 0 K (Hartree): -384.600636
Internal energy at 298.15 K (Hartree): -384.592851
Enthalpy at 298.15 K (Hartree): -384.591907
Free energy at 298.15 K (Hartree): -384.632392
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1731.7347047731
Atomization energy at 298.15 K (kcal/mol): -1741.959963928
Atomization enthalpy at 298.15 K (kcal/mol): -1751.442879936
Atomization free energy at 298.15 K (kcal/mol): -1615.7779441721