Molecule SMILES: CC1C2C3OC3C(=N)N12
Rotational constants A, B, C (GHz): 2.26181, 1.99698, 1.5481
Dipole moment mu (Debye): 2.8202
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 935.8157
Zero-point vibrational energy (Hartree): 0.136916
Internal energy at 0 K (Hartree): -417.958154
Internal energy at 298.15 K (Hartree): -417.950711
Enthalpy at 298.15 K (Hartree): -417.949767
Free energy at 298.15 K (Hartree): -417.989931
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1658.529504833
Atomization energy at 298.15 K (kcal/mol): -1668.968117048
Atomization enthalpy at 298.15 K (kcal/mol): -1678.4510330561
Atomization free energy at 298.15 K (kcal/mol): -1541.969708083