Molecule SMILES: CCC1=COC(=N)N1
Rotational constants A, B, C (GHz): 4.98014, 1.34716, 1.13046
Dipole moment mu (Debye): 3.7852
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1056.8851
Zero-point vibrational energy (Hartree): 0.130965
Internal energy at 0 K (Hartree): -379.953358
Internal energy at 298.15 K (Hartree): -379.945394
Enthalpy at 298.15 K (Hartree): -379.94445
Free energy at 298.15 K (Hartree): -379.985973
Heat capacity at 298.15 K (cal/mol K): 29.056
Atomization energy at 0 K (kcal/mol): -1559.368022617
Atomization energy at 298.15 K (kcal/mol): -1568.5905223901
Atomization enthalpy at 298.15 K (kcal/mol): -1577.481069902
Atomization free energy at 298.15 K (kcal/mol): -1452.461196814