Molecule SMILES: CC1=C(CCC1O)C#C
Rotational constants A, B, C (GHz): 2.81637, 1.24118, 0.90611
Dipole moment mu (Debye): 0.9105
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1285.1356
Zero-point vibrational energy (Hartree): 0.157865
Internal energy at 0 K (Hartree): -385.884397
Internal energy at 298.15 K (Hartree): -385.874956
Enthalpy at 298.15 K (Hartree): -385.874012
Free energy at 298.15 K (Hartree): -385.918526
Heat capacity at 298.15 K (cal/mol K): 35.319
Atomization energy at 0 K (kcal/mol): -1909.454666208
Atomization energy at 298.15 K (kcal/mol): -1920.4178759471
Atomization enthalpy at 298.15 K (kcal/mol): -1931.086783965
Atomization free energy at 298.15 K (kcal/mol): -1781.6160226921