Molecule SMILES: Cc1cnn(c1CO)C
Rotational constants A, B, C (GHz): 2.08016, 1.67584, 0.9923
Dipole moment mu (Debye): 1.577
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1211.0001
Zero-point vibrational energy (Hartree): 0.159632
Internal energy at 0 K (Hartree): -419.230461
Internal energy at 298.15 K (Hartree): -419.220858
Enthalpy at 298.15 K (Hartree): -419.219914
Free energy at 298.15 K (Hartree): -419.265526
Heat capacity at 298.15 K (cal/mol K): 33.974
Atomization energy at 0 K (kcal/mol): -1829.061978182
Atomization energy at 298.15 K (kcal/mol): -1839.9222764451
Atomization enthalpy at 298.15 K (kcal/mol): -1850.591184463
Atomization free energy at 298.15 K (kcal/mol): -1701.194469252