Molecule SMILES: N=C1OC2CN3CC3C12
Rotational constants A, B, C (GHz): 3.19852, 1.67565, 1.38003
Dipole moment mu (Debye): 1.6609
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 949.0936
Zero-point vibrational energy (Hartree): 0.13877
Internal energy at 0 K (Hartree): -417.982437
Internal energy at 298.15 K (Hartree): -417.975686
Enthalpy at 298.15 K (Hartree): -417.974742
Free energy at 298.15 K (Hartree): -418.0136
Heat capacity at 298.15 K (cal/mol K): 27.137
Atomization energy at 0 K (kcal/mol): -1673.76730588
Atomization energy at 298.15 K (kcal/mol): -1684.640154323
Atomization enthalpy at 298.15 K (kcal/mol): -1694.123070331
Atomization free energy at 298.15 K (kcal/mol): -1556.822218604