Molecule SMILES: C1CN=CN(C=C1)C=O
Rotational constants A, B, C (GHz): 3.42444, 1.26162, 0.95267
Dipole moment mu (Debye): 3.7528
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1195.9539
Zero-point vibrational energy (Hartree): 0.138199
Internal energy at 0 K (Hartree): -418.040261
Internal energy at 298.15 K (Hartree): -418.032442
Enthalpy at 298.15 K (Hartree): -418.031498
Free energy at 298.15 K (Hartree): -418.073143
Heat capacity at 298.15 K (cal/mol K): 29.248
Atomization energy at 0 K (kcal/mol): -1710.052386296
Atomization energy at 298.15 K (kcal/mol): -1720.2550551271
Atomization enthalpy at 298.15 K (kcal/mol): -1729.737971135
Atomization free energy at 298.15 K (kcal/mol): -1594.185986991