Molecule SMILES: CC1C(CC=O)C1C#C
Rotational constants A, B, C (GHz): 2.26343, 1.11106, 0.88339
Dipole moment mu (Debye): 2.877
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1368.3937
Zero-point vibrational energy (Hartree): 0.155913
Internal energy at 0 K (Hartree): -385.856425
Internal energy at 298.15 K (Hartree): -385.846411
Enthalpy at 298.15 K (Hartree): -385.845467
Free energy at 298.15 K (Hartree): -385.892247
Heat capacity at 298.15 K (cal/mol K): 35.77
Atomization energy at 0 K (kcal/mol): -1891.9019844601
Atomization energy at 298.15 K (kcal/mol): -1902.5056315421
Atomization enthalpy at 298.15 K (kcal/mol): -1913.17453956
Atomization free energy at 298.15 K (kcal/mol): -1765.1257136811