Molecule SMILES: COC(=O)c1ncno1
Rotational constants A, B, C (GHz): 4.72702, 1.10997, 0.90402
Dipole moment mu (Debye): 1.644
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.3003
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1201.2425
Zero-point vibrational energy (Hartree): 0.089118
Internal energy at 0 K (Hartree): -489.89968
Internal energy at 298.15 K (Hartree): -489.891815
Enthalpy at 298.15 K (Hartree): -489.890871
Free energy at 298.15 K (Hartree): -489.933362
Heat capacity at 298.15 K (cal/mol K): 26.495
Atomization energy at 0 K (kcal/mol): -1349.1700778691
Atomization energy at 298.15 K (kcal/mol): -1355.788415292
Atomization enthalpy at 298.15 K (kcal/mol): -1362.89934728
Atomization free energy at 298.15 K (kcal/mol): -1260.0355619641