Molecule SMILES: CC12C3COC1C(=N)N23
Rotational constants A, B, C (GHz): 2.37791, 1.93379, 1.49982
Dipole moment mu (Debye): 3.2857
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 949.8019
Zero-point vibrational energy (Hartree): 0.137077
Internal energy at 0 K (Hartree): -417.965054
Internal energy at 298.15 K (Hartree): -417.957643
Enthalpy at 298.15 K (Hartree): -417.956699
Free energy at 298.15 K (Hartree): -417.996743
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1662.8593169331
Atomization energy at 298.15 K (kcal/mol): -1673.3180094361
Atomization enthalpy at 298.15 K (kcal/mol): -1682.8009254441
Atomization free energy at 298.15 K (kcal/mol): -1546.244299391