Molecule SMILES: CC1C(CC(N)=O)N1C
Rotational constants A, B, C (GHz): 2.97582, 0.99732, 0.88691
Dipole moment mu (Debye): 2.857
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1394.2346
Zero-point vibrational energy (Hartree): 0.180984
Internal energy at 0 K (Hartree): -420.410491
Internal energy at 298.15 K (Hartree): -420.399994
Enthalpy at 298.15 K (Hartree): -420.39905
Free energy at 298.15 K (Hartree): -420.446576
Heat capacity at 298.15 K (cal/mol K): 37.86
Atomization energy at 0 K (kcal/mol): -1941.689803538
Atomization energy at 298.15 K (kcal/mol): -1953.7662142431
Atomization enthalpy at 298.15 K (kcal/mol): -1965.621114271
Atomization free energy at 298.15 K (kcal/mol): -1801.0913920161