Molecule SMILES: Cn1c(ccn1)C=O
Rotational constants A, B, C (GHz): 3.56894, 1.92506, 1.26052
Dipole moment mu (Debye): 2.3864
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 901.5287
Zero-point vibrational energy (Hartree): 0.108228
Internal energy at 0 K (Hartree): -378.753065
Internal energy at 298.15 K (Hartree): -378.745805
Enthalpy at 298.15 K (Hartree): -378.744861
Free energy at 298.15 K (Hartree): -378.785072
Heat capacity at 298.15 K (cal/mol K): 25.379
Atomization energy at 0 K (kcal/mol): -1434.024982394
Atomization energy at 298.15 K (kcal/mol): -1441.912143015
Atomization enthalpy at 298.15 K (kcal/mol): -1449.616698517
Atomization free energy at 298.15 K (kcal/mol): -1340.107592891