Molecule SMILES: CCC1(CC1)OCC#C
Rotational constants A, B, C (GHz): 2.60624, 0.98726, 0.81377
Dipole moment mu (Debye): 1.2936
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1491.778
Zero-point vibrational energy (Hartree): 0.179055
Internal energy at 0 K (Hartree): -387.032128
Internal energy at 298.15 K (Hartree): -387.021853
Enthalpy at 298.15 K (Hartree): -387.020909
Free energy at 298.15 K (Hartree): -387.067982
Heat capacity at 298.15 K (cal/mol K): 37.777
Atomization energy at 0 K (kcal/mol): -2001.8145783731
Atomization energy at 298.15 K (kcal/mol): -2014.0315510941
Atomization enthalpy at 298.15 K (kcal/mol): -2025.886451122
Atomization free energy at 298.15 K (kcal/mol): -1861.68742611