Molecule SMILES: CCC1(CCC1=O)C#C
Rotational constants A, B, C (GHz): 1.8908, 1.54699, 1.26385
Dipole moment mu (Debye): 2.4455
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1150.0117
Zero-point vibrational energy (Hartree): 0.156287
Internal energy at 0 K (Hartree): -385.870341
Internal energy at 298.15 K (Hartree): -385.860624
Enthalpy at 298.15 K (Hartree): -385.859679
Free energy at 298.15 K (Hartree): -385.905362
Heat capacity at 298.15 K (cal/mol K): 35.638
Atomization energy at 0 K (kcal/mol): -1900.6343997041
Atomization energy at 298.15 K (kcal/mol): -1911.4244169591
Atomization enthalpy at 298.15 K (kcal/mol): -1922.092697468
Atomization free energy at 298.15 K (kcal/mol): -1773.3554942161