Molecule SMILES: CC1(CCC1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.7077, 1.23422, 1.11228
Dipole moment mu (Debye): 2.8216
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1195.7116
Zero-point vibrational energy (Hartree): 0.156769
Internal energy at 0 K (Hartree): -385.863047
Internal energy at 298.15 K (Hartree): -385.853519
Enthalpy at 298.15 K (Hartree): -385.852575
Free energy at 298.15 K (Hartree): -385.89787
Heat capacity at 298.15 K (cal/mol K): 35.034
Atomization energy at 0 K (kcal/mol): -1896.0573490581
Atomization energy at 298.15 K (kcal/mol): -1906.9659655141
Atomization enthalpy at 298.15 K (kcal/mol): -1917.634873532
Atomization free energy at 298.15 K (kcal/mol): -1768.6541967881