Molecule SMILES: N=C1CC(CO1)N1CC1
Rotational constants A, B, C (GHz): 4.59811, 0.97254, 0.83847
Dipole moment mu (Debye): 3.5207
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1362.4305
Zero-point vibrational energy (Hartree): 0.160804
Internal energy at 0 K (Hartree): -419.194464
Internal energy at 298.15 K (Hartree): -419.186331
Enthalpy at 298.15 K (Hartree): -419.185387
Free energy at 298.15 K (Hartree): -419.227719
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1806.473536709
Atomization energy at 298.15 K (kcal/mol): -1818.256273202
Atomization enthalpy at 298.15 K (kcal/mol): -1828.92518122
Atomization free energy at 298.15 K (kcal/mol): -1677.470236489