Molecule SMILES: CCC(=O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.80694, 1.19345, 0.92522
Dipole moment mu (Debye): 1.781
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1283.7558
Zero-point vibrational energy (Hartree): 0.131654
Internal energy at 0 K (Hartree): -421.784461
Internal energy at 298.15 K (Hartree): -421.774797
Enthalpy at 298.15 K (Hartree): -421.773853
Free energy at 298.15 K (Hartree): -421.819546
Heat capacity at 298.15 K (cal/mol K): 34.593
Atomization energy at 0 K (kcal/mol): -1710.4106939351
Atomization energy at 298.15 K (kcal/mol): -1719.45623617
Atomization enthalpy at 298.15 K (kcal/mol): -1728.939152178
Atomization free energy at 298.15 K (kcal/mol): -1596.286887123