Molecule SMILES: CC12C3C1C1=NC2C3O1
Rotational constants A, B, C (GHz): 3.04347, 1.73949, 1.41001
Dipole moment mu (Debye): 3.3233
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 940.3234
Zero-point vibrational energy (Hartree): 0.123315
Internal energy at 0 K (Hartree): -400.656523
Internal energy at 298.15 K (Hartree): -400.64899
Enthalpy at 298.15 K (Hartree): -400.648045
Free energy at 298.15 K (Hartree): -400.688433
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1618.200128912
Atomization energy at 298.15 K (kcal/mol): -1627.6943400821
Atomization enthalpy at 298.15 K (kcal/mol): -1636.583632576
Atomization free energy at 298.15 K (kcal/mol): -1508.717378664