Molecule SMILES: CCC1(OC1C#C)C=O
Rotational constants A, B, C (GHz): 2.56761, 1.16513, 0.97294
Dipole moment mu (Debye): 2.1004
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1258.7756
Zero-point vibrational energy (Hartree): 0.131676
Internal energy at 0 K (Hartree): -421.782802
Internal energy at 298.15 K (Hartree): -421.773173
Enthalpy at 298.15 K (Hartree): -421.772229
Free energy at 298.15 K (Hartree): -421.817614
Heat capacity at 298.15 K (cal/mol K): 34.449
Atomization energy at 0 K (kcal/mol): -1709.3696565041
Atomization energy at 298.15 K (kcal/mol): -1718.437161554
Atomization enthalpy at 298.15 K (kcal/mol): -1727.920077562
Atomization free energy at 298.15 K (kcal/mol): -1595.074539735