Molecule SMILES: COC(=NC)N1CC1C
Rotational constants A, B, C (GHz): 2.09283, 1.38657, 1.08057
Dipole moment mu (Debye): 2.4506
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1263.6898
Zero-point vibrational energy (Hartree): 0.180226
Internal energy at 0 K (Hartree): -420.381867
Internal energy at 298.15 K (Hartree): -420.371289
Enthalpy at 298.15 K (Hartree): -420.370345
Free energy at 298.15 K (Hartree): -420.418127
Heat capacity at 298.15 K (cal/mol K): 36.93
Atomization energy at 0 K (kcal/mol): -1923.727985922
Atomization energy at 298.15 K (kcal/mol): -1935.753568398
Atomization enthalpy at 298.15 K (kcal/mol): -1947.608468426
Atomization free energy at 298.15 K (kcal/mol): -1783.2393884751