Molecule SMILES: CC1CCNC=CC1=O
Rotational constants A, B, C (GHz): 2.27276, 1.59974, 1.07441
Dipole moment mu (Debye): 5.6311
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1163.0434
Zero-point vibrational energy (Hartree): 0.173287
Internal energy at 0 K (Hartree): -403.184541
Internal energy at 298.15 K (Hartree): -403.175816
Enthalpy at 298.15 K (Hartree): -403.174872
Free energy at 298.15 K (Hartree): -403.218287
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -1948.8509362461
Atomization energy at 298.15 K (kcal/mol): -1961.1513676641
Atomization enthalpy at 298.15 K (kcal/mol): -1972.413271687
Atomization free energy at 298.15 K (kcal/mol): -1813.778368978