Molecule SMILES: OC1CNC2=C1ON=C2
Rotational constants A, B, C (GHz): 3.03284, 1.62506, 1.14595
Dipole moment mu (Debye): 3.6752
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1012.0073
Zero-point vibrational energy (Hartree): 0.114949
Internal energy at 0 K (Hartree): -453.911096
Internal energy at 298.15 K (Hartree): -453.903887
Enthalpy at 298.15 K (Hartree): -453.902943
Free energy at 298.15 K (Hartree): -453.943232
Heat capacity at 298.15 K (cal/mol K): 27.328
Atomization energy at 0 K (kcal/mol): -1492.666953462
Atomization energy at 298.15 K (kcal/mol): -1501.4746697861
Atomization enthalpy at 298.15 K (kcal/mol): -1509.771593784
Atomization free energy at 298.15 K (kcal/mol): -1389.447370543