Molecule SMILES: Cn1c(cnc1C=O)O
Rotational constants A, B, C (GHz): 3.43928, 1.27139, 0.93373
Dipole moment mu (Debye): 6.5809
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1168.6308
Zero-point vibrational energy (Hartree): 0.112447
Internal energy at 0 K (Hartree): -453.984778
Internal energy at 298.15 K (Hartree): -453.97624
Enthalpy at 298.15 K (Hartree): -453.975296
Free energy at 298.15 K (Hartree): -454.01823
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1538.9030716
Atomization energy at 298.15 K (kcal/mol): -1546.876828463
Atomization enthalpy at 298.15 K (kcal/mol): -1555.173752461
Atomization free energy at 298.15 K (kcal/mol): -1436.509290525