Molecule SMILES: N=C1OC23CN(C2)C13
Rotational constants A, B, C (GHz): 5.3087, 1.84638, 1.74567
Dipole moment mu (Debye): 2.4535
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 761.2064
Zero-point vibrational energy (Hartree): 0.107533
Internal energy at 0 K (Hartree): -378.54756
Internal energy at 298.15 K (Hartree): -378.541614
Enthalpy at 298.15 K (Hartree): -378.54067
Free energy at 298.15 K (Hartree): -378.57737
Heat capacity at 298.15 K (cal/mol K): 23.975
Atomization energy at 0 K (kcal/mol): -1305.068745349
Atomization energy at 298.15 K (kcal/mol): -1313.780452796
Atomization enthalpy at 298.15 K (kcal/mol): -1321.485008298
Atomization free energy at 298.15 K (kcal/mol): -1209.772718573