Molecule SMILES: C1C=C(CO1)C#CC=O
Rotational constants A, B, C (GHz): 6.99241, 0.62914, 0.58141
Dipole moment mu (Debye): 2.5198
Isotropic polarizability alpha (Bohr^3): 88.67
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0839
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1787.4136
Zero-point vibrational energy (Hartree): 0.111408
Internal energy at 0 K (Hartree): -420.60663
Internal energy at 298.15 K (Hartree): -420.597899
Enthalpy at 298.15 K (Hartree): -420.596955
Free energy at 298.15 K (Hartree): -420.641908
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1599.1627608701
Atomization energy at 298.15 K (kcal/mol): -1607.016663514
Atomization enthalpy at 298.15 K (kcal/mol): -1615.313587512
Atomization free energy at 298.15 K (kcal/mol): -1498.531025067