Molecule SMILES: Cc1c[nH]nc1CO
Rotational constants A, B, C (GHz): 3.18488, 1.87946, 1.27439
Dipole moment mu (Debye): 2.8671
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 942.5427
Zero-point vibrational energy (Hartree): 0.131909
Internal energy at 0 K (Hartree): -379.943144
Internal energy at 298.15 K (Hartree): -379.935168
Enthalpy at 298.15 K (Hartree): -379.934224
Free energy at 298.15 K (Hartree): -379.975743
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1552.958645691
Atomization energy at 298.15 K (kcal/mol): -1562.173615356
Atomization enthalpy at 298.15 K (kcal/mol): -1571.064162868
Atomization free energy at 298.15 K (kcal/mol): -1446.0417797441