Molecule SMILES: CN1C(=N)C2OCC12C
Rotational constants A, B, C (GHz): 2.17505, 1.77705, 1.29243
Dipole moment mu (Debye): 4.5174
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1067.9937
Zero-point vibrational energy (Hartree): 0.158346
Internal energy at 0 K (Hartree): -419.174394
Internal energy at 298.15 K (Hartree): -419.16536
Enthalpy at 298.15 K (Hartree): -419.164416
Free energy at 298.15 K (Hartree): -419.208237
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1793.879431079
Atomization energy at 298.15 K (kcal/mol): -1805.096781963
Atomization enthalpy at 298.15 K (kcal/mol): -1815.765689981
Atomization free energy at 298.15 K (kcal/mol): -1665.245106151