Molecule SMILES: CC1=CC2NC2(C)C1=O
Rotational constants A, B, C (GHz): 2.74382, 1.59591, 1.14597
Dipole moment mu (Debye): 3.2854
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1102.1925
Zero-point vibrational energy (Hartree): 0.147043
Internal energy at 0 K (Hartree): -401.962907
Internal energy at 298.15 K (Hartree): -401.954207
Enthalpy at 298.15 K (Hartree): -401.953263
Free energy at 298.15 K (Hartree): -401.99606
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -1810.116226454
Atomization energy at 298.15 K (kcal/mol): -1820.6552401091
Atomization enthalpy at 298.15 K (kcal/mol): -1830.731152122
Atomization free energy at 298.15 K (kcal/mol): -1688.042508121