Molecule SMILES: c1c(nn[nH]1)CO
Rotational constants A, B, C (GHz): 7.78453, 1.97452, 1.59065
Dipole moment mu (Debye): 3.3514
Isotropic polarizability alpha (Bohr^3): 51.43
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 715.1474
Zero-point vibrational energy (Hartree): 0.091656
Internal energy at 0 K (Hartree): -356.683566
Internal energy at 298.15 K (Hartree): -356.677201
Enthalpy at 298.15 K (Hartree): -356.676257
Free energy at 298.15 K (Hartree): -356.714708
Heat capacity at 298.15 K (cal/mol K): 21.929
Atomization energy at 0 K (kcal/mol): -1145.657614007
Atomization energy at 298.15 K (kcal/mol): -1152.3280346771
Atomization enthalpy at 298.15 K (kcal/mol): -1158.847225678
Atomization free energy at 298.15 K (kcal/mol): -1066.701921591