Molecule SMILES: C#CC#CC1(CCC1)O
Rotational constants A, B, C (GHz): 3.56308, 0.82305, 0.74832
Dipole moment mu (Debye): 0.9673
Isotropic polarizability alpha (Bohr^3): 91.58
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1535.5155
Zero-point vibrational energy (Hartree): 0.133737
Internal energy at 0 K (Hartree): -384.62277
Internal energy at 298.15 K (Hartree): -384.613583
Enthalpy at 298.15 K (Hartree): -384.612639
Free energy at 298.15 K (Hartree): -384.656915
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1745.6239889791
Atomization energy at 298.15 K (kcal/mol): -1754.9694805161
Atomization enthalpy at 298.15 K (kcal/mol): -1764.452396524
Atomization free energy at 298.15 K (kcal/mol): -1631.1663473791