Molecule SMILES: CNC1C(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.32668, 1.45766, 0.99803
Dipole moment mu (Debye): 1.7238
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1228.4405
Zero-point vibrational energy (Hartree): 0.159085
Internal energy at 0 K (Hartree): -419.175446
Internal energy at 298.15 K (Hartree): -419.166535
Enthalpy at 298.15 K (Hartree): -419.165591
Free energy at 298.15 K (Hartree): -419.20927
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1794.539570547
Atomization energy at 298.15 K (kcal/mol): -1805.834105038
Atomization enthalpy at 298.15 K (kcal/mol): -1816.503013056
Atomization free energy at 298.15 K (kcal/mol): -1665.893322948