Molecule SMILES: CC1=CC2(C)NC2C1=O
Rotational constants A, B, C (GHz): 2.9152, 1.41401, 1.09294
Dipole moment mu (Debye): 3.6788
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1150.7045
Zero-point vibrational energy (Hartree): 0.147035
Internal energy at 0 K (Hartree): -401.961616
Internal energy at 298.15 K (Hartree): -401.952992
Enthalpy at 298.15 K (Hartree): -401.952047
Free energy at 298.15 K (Hartree): -401.994685
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1809.306112335
Atomization energy at 298.15 K (kcal/mol): -1819.8928166741
Atomization enthalpy at 298.15 K (kcal/mol): -1829.968101178
Atomization free energy at 298.15 K (kcal/mol): -1687.1796832461