Molecule SMILES: OC1C2CC(CC#C)C12
Rotational constants A, B, C (GHz): 3.49609, 1.02278, 0.94377
Dipole moment mu (Debye): 1.8343
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1297.5695
Zero-point vibrational energy (Hartree): 0.158386
Internal energy at 0 K (Hartree): -385.819052
Internal energy at 298.15 K (Hartree): -385.810287
Enthalpy at 298.15 K (Hartree): -385.809342
Free energy at 298.15 K (Hartree): -385.852587
Heat capacity at 298.15 K (cal/mol K): 33.82
Atomization energy at 0 K (kcal/mol): -1868.450090603
Atomization energy at 298.15 K (kcal/mol): -1879.837496426
Atomization enthalpy at 298.15 K (kcal/mol): -1890.505776935
Atomization free energy at 298.15 K (kcal/mol): -1740.238706741