Molecule SMILES: Cc1c(nn[nH]1)CO
Rotational constants A, B, C (GHz): 3.29872, 1.87802, 1.27219
Dipole moment mu (Debye): 3.7855
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 923.5291
Zero-point vibrational energy (Hartree): 0.119964
Internal energy at 0 K (Hartree): -395.981961
Internal energy at 298.15 K (Hartree): -395.974199
Enthalpy at 298.15 K (Hartree): -395.973255
Free energy at 298.15 K (Hartree): -396.014476
Heat capacity at 298.15 K (cal/mol K): 27.559
Atomization energy at 0 K (kcal/mol): -1428.7124912001
Atomization energy at 298.15 K (kcal/mol): -1437.172567538
Atomization enthalpy at 298.15 K (kcal/mol): -1445.470119045
Atomization free energy at 298.15 K (kcal/mol): -1328.120288464