Molecule SMILES: N=C1OC2CN3CC2C13
Rotational constants A, B, C (GHz): 3.50892, 1.7234, 1.54907
Dipole moment mu (Debye): 3.5143
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 894.0802
Zero-point vibrational energy (Hartree): 0.140605
Internal energy at 0 K (Hartree): -417.98208
Internal energy at 298.15 K (Hartree): -417.976095
Enthalpy at 298.15 K (Hartree): -417.975151
Free energy at 298.15 K (Hartree): -418.012264
Heat capacity at 298.15 K (cal/mol K): 25.44
Atomization energy at 0 K (kcal/mol): -1673.543285167
Atomization energy at 298.15 K (kcal/mol): -1684.896805504
Atomization enthalpy at 298.15 K (kcal/mol): -1694.379721512
Atomization free energy at 298.15 K (kcal/mol): -1555.98386658