Molecule SMILES: Cc1nccn1C=O
Rotational constants A, B, C (GHz): 3.46115, 2.0303, 1.28997
Dipole moment mu (Debye): 1.4972
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 886.469
Zero-point vibrational energy (Hartree): 0.108269
Internal energy at 0 K (Hartree): -378.785008
Internal energy at 298.15 K (Hartree): -378.77794
Enthalpy at 298.15 K (Hartree): -378.776995
Free energy at 298.15 K (Hartree): -378.816398
Heat capacity at 298.15 K (cal/mol K): 25.483
Atomization energy at 0 K (kcal/mol): -1454.069502381
Atomization energy at 298.15 K (kcal/mol): -1462.07714473
Atomization enthalpy at 298.15 K (kcal/mol): -1469.781072723
Atomization free energy at 298.15 K (kcal/mol): -1359.764939825