Molecule SMILES: CCc1nc(no1)CO
Rotational constants A, B, C (GHz): 4.2885, 0.91853, 0.81069
Dipole moment mu (Debye): 3.1361
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1428.3847
Zero-point vibrational energy (Hartree): 0.135799
Internal energy at 0 K (Hartree): -455.154162
Internal energy at 298.15 K (Hartree): -455.145187
Enthalpy at 298.15 K (Hartree): -455.144243
Free energy at 298.15 K (Hartree): -455.189545
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1644.850436142
Atomization energy at 298.15 K (kcal/mol): -1654.3270770601
Atomization enthalpy at 298.15 K (kcal/mol): -1663.809993068
Atomization free energy at 298.15 K (kcal/mol): -1530.2974131741