Molecule SMILES: CC1N=CN2C1CC2=O
Rotational constants A, B, C (GHz): 3.77967, 1.33843, 1.08411
Dipole moment mu (Debye): 2.9473
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1103.8348
Zero-point vibrational energy (Hartree): 0.137308
Internal energy at 0 K (Hartree): -418.035398
Internal energy at 298.15 K (Hartree): -418.027786
Enthalpy at 298.15 K (Hartree): -418.026842
Free energy at 298.15 K (Hartree): -418.06785
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1707.000810029
Atomization energy at 298.15 K (kcal/mol): -1717.333373223
Atomization enthalpy at 298.15 K (kcal/mol): -1726.816289231
Atomization free energy at 298.15 K (kcal/mol): -1590.864581854