Molecule SMILES: CNc1conc1CO
Rotational constants A, B, C (GHz): 1.90478, 1.71175, 0.94732
Dipole moment mu (Debye): 2.8832
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1214.2997
Zero-point vibrational energy (Hartree): 0.136503
Internal energy at 0 K (Hartree): -455.122249
Internal energy at 298.15 K (Hartree): -455.113513
Enthalpy at 298.15 K (Hartree): -455.112569
Free energy at 298.15 K (Hartree): -455.155909
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1624.824741425
Atomization energy at 298.15 K (kcal/mol): -1634.451356994
Atomization enthalpy at 298.15 K (kcal/mol): -1643.934273002
Atomization free energy at 298.15 K (kcal/mol): -1509.19052045