Molecule SMILES: CC1N2C(=N)OCC12C
Rotational constants A, B, C (GHz): 2.41195, 1.60614, 1.37812
Dipole moment mu (Debye): 4.1879
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1053.2588
Zero-point vibrational energy (Hartree): 0.159522
Internal energy at 0 K (Hartree): -419.210266
Internal energy at 298.15 K (Hartree): -419.201689
Enthalpy at 298.15 K (Hartree): -419.200745
Free energy at 298.15 K (Hartree): -419.243143
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1816.389433927
Atomization energy at 298.15 K (kcal/mol): -1827.893556424
Atomization enthalpy at 298.15 K (kcal/mol): -1838.562464442
Atomization free energy at 298.15 K (kcal/mol): -1687.148935305