Molecule SMILES: OC1(CC(C1)C=O)C#C
Rotational constants A, B, C (GHz): 2.74952, 1.15076, 0.93274
Dipole moment mu (Debye): 2.9769
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1251.1076
Zero-point vibrational energy (Hartree): 0.132538
Internal energy at 0 K (Hartree): -421.783573
Internal energy at 298.15 K (Hartree): -421.774285
Enthalpy at 298.15 K (Hartree): -421.773341
Free energy at 298.15 K (Hartree): -421.817986
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1709.8534659431
Atomization energy at 298.15 K (kcal/mol): -1719.1349515621
Atomization enthalpy at 298.15 K (kcal/mol): -1728.61786757
Atomization free energy at 298.15 K (kcal/mol): -1595.3079730831