Molecule SMILES: CNC1CN=COC1=O
Rotational constants A, B, C (GHz): 2.25392, 1.60346, 1.1359
Dipole moment mu (Debye): 2.8531
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1106.7827
Zero-point vibrational energy (Hartree): 0.136829
Internal energy at 0 K (Hartree): -455.167599
Internal energy at 298.15 K (Hartree): -455.159151
Enthalpy at 298.15 K (Hartree): -455.158207
Free energy at 298.15 K (Hartree): -455.20126
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1653.282274575
Atomization energy at 298.15 K (kcal/mol): -1663.089612736
Atomization enthalpy at 298.15 K (kcal/mol): -1672.572528744
Atomization free energy at 298.15 K (kcal/mol): -1537.648681109