Molecule SMILES: CN1CC(C1)N(C)C=O
Rotational constants A, B, C (GHz): 3.3336, 0.96994, 0.85675
Dipole moment mu (Debye): 4.5297
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1435.2292
Zero-point vibrational energy (Hartree): 0.181929
Internal energy at 0 K (Hartree): -420.398336
Internal energy at 298.15 K (Hartree): -420.388499
Enthalpy at 298.15 K (Hartree): -420.387555
Free energy at 298.15 K (Hartree): -420.434015
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1934.062431643
Atomization energy at 298.15 K (kcal/mol): -1946.552998288
Atomization enthalpy at 298.15 K (kcal/mol): -1958.407898316
Atomization free energy at 298.15 K (kcal/mol): -1793.209251467