Molecule SMILES: CC1(OC1CC#C)C=O
Rotational constants A, B, C (GHz): 4.44901, 0.80036, 0.7533
Dipole moment mu (Debye): 2.14
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1498.9349
Zero-point vibrational energy (Hartree): 0.13125
Internal energy at 0 K (Hartree): -421.784198
Internal energy at 298.15 K (Hartree): -421.774341
Enthalpy at 298.15 K (Hartree): -421.773397
Free energy at 298.15 K (Hartree): -421.819807
Heat capacity at 298.15 K (cal/mol K): 34.7
Atomization energy at 0 K (kcal/mol): -1710.2456590681
Atomization energy at 298.15 K (kcal/mol): -1719.1700920661
Atomization enthalpy at 298.15 K (kcal/mol): -1728.653008074
Atomization free energy at 298.15 K (kcal/mol): -1596.4506669721