Molecule SMILES: CC1CN(C)CC(=N)O1
Rotational constants A, B, C (GHz): 1.92621, 1.67691, 0.941
Dipole moment mu (Debye): 3.2973
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1285.2266
Zero-point vibrational energy (Hartree): 0.183151
Internal energy at 0 K (Hartree): -420.418618
Internal energy at 298.15 K (Hartree): -420.40954
Enthalpy at 298.15 K (Hartree): -420.408596
Free energy at 298.15 K (Hartree): -420.452257
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -1946.789569181
Atomization energy at 298.15 K (kcal/mol): -1959.7564151571
Atomization enthalpy at 298.15 K (kcal/mol): -1971.611315185
Atomization free energy at 298.15 K (kcal/mol): -1804.656270645