Molecule SMILES: CC1OC2C1N(C)C2=N
Rotational constants A, B, C (GHz): 2.37465, 1.6498, 1.2427
Dipole moment mu (Debye): 4.449
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1084.107
Zero-point vibrational energy (Hartree): 0.158748
Internal energy at 0 K (Hartree): -419.173936
Internal energy at 298.15 K (Hartree): -419.165037
Enthalpy at 298.15 K (Hartree): -419.164093
Free energy at 298.15 K (Hartree): -419.207887
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1793.5920319571
Atomization energy at 298.15 K (kcal/mol): -1804.894096556
Atomization enthalpy at 298.15 K (kcal/mol): -1815.563004574
Atomization free energy at 298.15 K (kcal/mol): -1665.0254780011