Molecule SMILES: COC12CNC1=NCC2
Rotational constants A, B, C (GHz): 2.36789, 1.75709, 1.41918
Dipole moment mu (Debye): 2.1412
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1013.9318
Zero-point vibrational energy (Hartree): 0.160513
Internal energy at 0 K (Hartree): -419.167993
Internal energy at 298.15 K (Hartree): -419.159816
Enthalpy at 298.15 K (Hartree): -419.158871
Free energy at 298.15 K (Hartree): -419.200562
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1789.8627459701
Atomization energy at 298.15 K (kcal/mol): -1801.617872067
Atomization enthalpy at 298.15 K (kcal/mol): -1812.286152576
Atomization free energy at 298.15 K (kcal/mol): -1660.428974576