Molecule SMILES: Cc1[nH]c(=NC)on1
Rotational constants A, B, C (GHz): 7.01727, 1.3043, 1.1152
Dipole moment mu (Debye): 3.8557
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1053.1159
Zero-point vibrational energy (Hartree): 0.118099
Internal energy at 0 K (Hartree): -395.979354
Internal energy at 298.15 K (Hartree): -395.971112
Enthalpy at 298.15 K (Hartree): -395.970168
Free energy at 298.15 K (Hartree): -396.012609
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1427.076575237
Atomization energy at 298.15 K (kcal/mol): -1435.235447255
Atomization enthalpy at 298.15 K (kcal/mol): -1443.532998762
Atomization free energy at 298.15 K (kcal/mol): -1326.948729161