Molecule SMILES: CNC1=NC(C)C2OC12
Rotational constants A, B, C (GHz): 2.98957, 1.30168, 1.01252
Dipole moment mu (Debye): 2.2829
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1224.1956
Zero-point vibrational energy (Hartree): 0.159662
Internal energy at 0 K (Hartree): -419.202122
Internal energy at 298.15 K (Hartree): -419.193327
Enthalpy at 298.15 K (Hartree): -419.192383
Free energy at 298.15 K (Hartree): -419.235522
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -1811.279000631
Atomization energy at 298.15 K (kcal/mol): -1822.646326166
Atomization enthalpy at 298.15 K (kcal/mol): -1833.315234184
Atomization free energy at 298.15 K (kcal/mol): -1682.366689216