Molecule SMILES: CC12C3NC1C3OC2=N
Rotational constants A, B, C (GHz): 2.89873, 1.94417, 1.3501
Dipole moment mu (Debye): 2.5968
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 940.9406
Zero-point vibrational energy (Hartree): 0.137824
Internal energy at 0 K (Hartree): -417.958114
Internal energy at 298.15 K (Hartree): -417.951114
Enthalpy at 298.15 K (Hartree): -417.95017
Free energy at 298.15 K (Hartree): -417.989231
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1658.5044044731
Atomization energy at 298.15 K (kcal/mol): -1669.2210031751
Atomization enthalpy at 298.15 K (kcal/mol): -1678.703919183
Atomization free energy at 298.15 K (kcal/mol): -1541.5304517831