Molecule SMILES: Cc1ccn(n1)CC=O
Rotational constants A, B, C (GHz): 4.38812, 0.88382, 0.79485
Dipole moment mu (Debye): 2.3128
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1434.7884
Zero-point vibrational energy (Hartree): 0.135179
Internal energy at 0 K (Hartree): -418.040545
Internal energy at 298.15 K (Hartree): -418.031586
Enthalpy at 298.15 K (Hartree): -418.030641
Free energy at 298.15 K (Hartree): -418.076244
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1710.230598852
Atomization energy at 298.15 K (kcal/mol): -1719.717907423
Atomization enthalpy at 298.15 K (kcal/mol): -1729.200195922
Atomization free energy at 298.15 K (kcal/mol): -1596.1318924