Molecule SMILES: OC1C2NC1C21CN1
Rotational constants A, B, C (GHz): 5.20978, 1.6134, 1.45466
Dipole moment mu (Debye): 2.1194
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 869.7325
Zero-point vibrational energy (Hartree): 0.132314
Internal energy at 0 K (Hartree): -379.806919
Internal energy at 298.15 K (Hartree): -379.80043
Enthalpy at 298.15 K (Hartree): -379.799486
Free energy at 298.15 K (Hartree): -379.837253
Heat capacity at 298.15 K (cal/mol K): 26.232
Atomization energy at 0 K (kcal/mol): -1467.476232166
Atomization energy at 298.15 K (kcal/mol): -1477.624307714
Atomization enthalpy at 298.15 K (kcal/mol): -1486.514855226
Atomization free energy at 298.15 K (kcal/mol): -1359.138058334