Molecule SMILES: COC(=N)N1CCN=C1
Rotational constants A, B, C (GHz): 4.1352, 1.07048, 0.86412
Dipole moment mu (Debye): 1.0923
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1323.8548
Zero-point vibrational energy (Hartree): 0.149154
Internal energy at 0 K (Hartree): -435.287078
Internal energy at 298.15 K (Hartree): -435.278176
Enthalpy at 298.15 K (Hartree): -435.277232
Free energy at 298.15 K (Hartree): -435.32164
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1715.985483891
Atomization energy at 298.15 K (kcal/mol): -1726.39648571
Atomization enthalpy at 298.15 K (kcal/mol): -1736.4723977231
Atomization free energy at 298.15 K (kcal/mol): -1594.1797119011