Molecule SMILES: CC1(O)CC(C=C1)C#C
Rotational constants A, B, C (GHz): 3.07101, 1.22984, 1.12004
Dipole moment mu (Debye): 1.3971
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1173.8615
Zero-point vibrational energy (Hartree): 0.157615
Internal energy at 0 K (Hartree): -385.869943
Internal energy at 298.15 K (Hartree): -385.860866
Enthalpy at 298.15 K (Hartree): -385.859921
Free energy at 298.15 K (Hartree): -385.903476
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1900.384651122
Atomization energy at 298.15 K (kcal/mol): -1911.576274137
Atomization enthalpy at 298.15 K (kcal/mol): -1922.244554646
Atomization free energy at 298.15 K (kcal/mol): -1772.172012242