Molecule SMILES: Cc1ccnn1CC=O
Rotational constants A, B, C (GHz): 3.04118, 1.20104, 0.94003
Dipole moment mu (Debye): 2.0846
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1230.7253
Zero-point vibrational energy (Hartree): 0.135588
Internal energy at 0 K (Hartree): -418.039307
Internal energy at 298.15 K (Hartree): -418.030508
Enthalpy at 298.15 K (Hartree): -418.029563
Free energy at 298.15 K (Hartree): -418.074445
Heat capacity at 298.15 K (cal/mol K): 30.77
Atomization energy at 0 K (kcal/mol): -1709.45374271
Atomization energy at 298.15 K (kcal/mol): -1719.041452721
Atomization enthalpy at 298.15 K (kcal/mol): -1728.52374122
Atomization free energy at 298.15 K (kcal/mol): -1595.0030037091