Molecule SMILES: CN=C1N(C)C2CC12O
Rotational constants A, B, C (GHz): 2.41126, 1.51403, 1.07156
Dipole moment mu (Debye): 2.4645
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1177.0796
Zero-point vibrational energy (Hartree): 0.157014
Internal energy at 0 K (Hartree): -419.150135
Internal energy at 298.15 K (Hartree): -419.140485
Enthalpy at 298.15 K (Hartree): -419.139541
Free energy at 298.15 K (Hartree): -419.184562
Heat capacity at 298.15 K (cal/mol K): 35.075
Atomization energy at 0 K (kcal/mol): -1778.656690248
Atomization energy at 298.15 K (kcal/mol): -1789.487495588
Atomization enthalpy at 298.15 K (kcal/mol): -1800.156403606
Atomization free energy at 298.15 K (kcal/mol): -1650.388830576