Molecule SMILES: CN=COc1c[nH]nn1
Rotational constants A, B, C (GHz): 6.86029, 0.78047, 0.70506
Dipole moment mu (Debye): 2.976
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1536.2746
Zero-point vibrational energy (Hartree): 0.112918
Internal energy at 0 K (Hartree): -450.111201
Internal energy at 298.15 K (Hartree): -450.102918
Enthalpy at 298.15 K (Hartree): -450.101974
Free energy at 298.15 K (Hartree): -450.145863
Heat capacity at 298.15 K (cal/mol K): 28.836
Atomization energy at 0 K (kcal/mol): -1457.359532068
Atomization energy at 298.15 K (kcal/mol): -1465.492676217
Atomization enthalpy at 298.15 K (kcal/mol): -1473.789600215
Atomization free energy at 298.15 K (kcal/mol): -1355.364846717