Molecule SMILES: CC1(O)CN=C(N)C1=O
Rotational constants A, B, C (GHz): 2.60309, 1.50291, 1.19335
Dipole moment mu (Debye): 1.159
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1075.7746
Zero-point vibrational energy (Hartree): 0.135448
Internal energy at 0 K (Hartree): -455.183408
Internal energy at 298.15 K (Hartree): -455.17443
Enthalpy at 298.15 K (Hartree): -455.173485
Free energy at 298.15 K (Hartree): -455.216918
Heat capacity at 298.15 K (cal/mol K): 33.829
Atomization energy at 0 K (kcal/mol): -1663.202564356
Atomization energy at 298.15 K (kcal/mol): -1672.677322747
Atomization enthalpy at 298.15 K (kcal/mol): -1682.159611246
Atomization free energy at 298.15 K (kcal/mol): -1547.474217031