Molecule SMILES: Cc1coc(n1)C(=N)N
Rotational constants A, B, C (GHz): 4.0736, 1.12586, 0.88818
Dipole moment mu (Debye): 2.2732
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1272.3485
Zero-point vibrational energy (Hartree): 0.125308
Internal energy at 0 K (Hartree): -434.116074
Internal energy at 298.15 K (Hartree): -434.107645
Enthalpy at 298.15 K (Hartree): -434.106701
Free energy at 298.15 K (Hartree): -434.149333
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1609.0215547691
Atomization energy at 298.15 K (kcal/mol): -1617.952262857
Atomization enthalpy at 298.15 K (kcal/mol): -1626.84218286
Atomization free energy at 298.15 K (kcal/mol): -1499.769100324