Molecule SMILES: CNC1=NC2CC2(C)O1
Rotational constants A, B, C (GHz): 4.04955, 1.13451, 0.99587
Dipole moment mu (Debye): 1.6202
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1257.2646
Zero-point vibrational energy (Hartree): 0.15941
Internal energy at 0 K (Hartree): -419.217745
Internal energy at 298.15 K (Hartree): -419.208873
Enthalpy at 298.15 K (Hartree): -419.207929
Free energy at 298.15 K (Hartree): -419.251154
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -1821.082573738
Atomization energy at 298.15 K (kcal/mol): -1832.40158108
Atomization enthalpy at 298.15 K (kcal/mol): -1843.070489098
Atomization free energy at 298.15 K (kcal/mol): -1692.175909904