Molecule SMILES: Cc1coc(=NC)[nH]1
Rotational constants A, B, C (GHz): 6.70186, 1.29523, 1.10038
Dipole moment mu (Debye): 3.5713
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.1828
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1078.4152
Zero-point vibrational energy (Hartree): 0.12966
Internal energy at 0 K (Hartree): -379.946711
Internal energy at 298.15 K (Hartree): -379.938127
Enthalpy at 298.15 K (Hartree): -379.937183
Free energy at 298.15 K (Hartree): -379.980323
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1555.196970294
Atomization energy at 298.15 K (kcal/mol): -1564.030414487
Atomization enthalpy at 298.15 K (kcal/mol): -1572.920961999
Atomization free energy at 298.15 K (kcal/mol): -1448.915770964