Molecule SMILES: CC1(C=CCC1O)C#C
Rotational constants A, B, C (GHz): 2.24078, 1.54158, 1.30848
Dipole moment mu (Debye): 1.4641
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1087.2239
Zero-point vibrational energy (Hartree): 0.157753
Internal energy at 0 K (Hartree): -385.864931
Internal energy at 298.15 K (Hartree): -385.855869
Enthalpy at 298.15 K (Hartree): -385.854925
Free energy at 298.15 K (Hartree): -385.898115
Heat capacity at 298.15 K (cal/mol K): 35.301
Atomization energy at 0 K (kcal/mol): -1897.2395760141
Atomization energy at 298.15 K (kcal/mol): -1908.4406116641
Atomization enthalpy at 298.15 K (kcal/mol): -1919.109519682
Atomization free energy at 298.15 K (kcal/mol): -1768.8079364931