Molecule SMILES: CC12CNC(C1)C(=N)O2
Rotational constants A, B, C (GHz): 2.71624, 1.71678, 1.39457
Dipole moment mu (Debye): 2.7922
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 999.138
Zero-point vibrational energy (Hartree): 0.162198
Internal energy at 0 K (Hartree): -419.231277
Internal energy at 298.15 K (Hartree): -419.22376
Enthalpy at 298.15 K (Hartree): -419.222816
Free energy at 298.15 K (Hartree): -419.262816
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1829.574025526
Atomization energy at 298.15 K (kcal/mol): -1841.7433075631
Atomization enthalpy at 298.15 K (kcal/mol): -1852.412215581
Atomization free energy at 298.15 K (kcal/mol): -1699.493919862