Molecule SMILES: CCC1CN=C(O1)C=O
Rotational constants A, B, C (GHz): 3.5526, 0.97963, 0.81584
Dipole moment mu (Debye): 4.2691
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1408.6969
Zero-point vibrational energy (Hartree): 0.14676
Internal energy at 0 K (Hartree): -439.111187
Internal energy at 298.15 K (Hartree): -439.102181
Enthalpy at 298.15 K (Hartree): -439.101237
Free energy at 298.15 K (Hartree): -439.145968
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1766.487408211
Atomization energy at 298.15 K (kcal/mol): -1776.833776603
Atomization enthalpy at 298.15 K (kcal/mol): -1786.9096886161
Atomization free energy at 298.15 K (kcal/mol): -1645.179250858