Molecule SMILES: COC12C3CN(C13)C2=N
Rotational constants A, B, C (GHz): 2.73578, 1.69511, 1.29494
Dipole moment mu (Debye): 2.6888
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1009.6662
Zero-point vibrational energy (Hartree): 0.13588
Internal energy at 0 K (Hartree): -417.914895
Internal energy at 298.15 K (Hartree): -417.907051
Enthalpy at 298.15 K (Hartree): -417.906107
Free energy at 298.15 K (Hartree): -417.947483
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1631.384093002
Atomization energy at 298.15 K (kcal/mol): -1641.5710741081
Atomization enthalpy at 298.15 K (kcal/mol): -1651.053990116
Atomization free energy at 298.15 K (kcal/mol): -1515.333206051