Molecule SMILES: C1C(=C(CO1)C#N)C=O
Rotational constants A, B, C (GHz): 2.0145, 1.60856, 0.90452
Dipole moment mu (Debye): 1.8959
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.1086
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 1184.3388
Zero-point vibrational energy (Hartree): 0.100351
Internal energy at 0 K (Hartree): -436.70996
Internal energy at 298.15 K (Hartree): -436.701673
Enthalpy at 298.15 K (Hartree): -436.700729
Free energy at 298.15 K (Hartree): -436.744051
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1515.3990944961
Atomization energy at 298.15 K (kcal/mol): -1522.642430883
Atomization enthalpy at 298.15 K (kcal/mol): -1530.346358876
Atomization free energy at 298.15 K (kcal/mol): -1420.3998794771