Molecule SMILES: CCc1nc(on1)CO
Rotational constants A, B, C (GHz): 3.23192, 1.04105, 0.83124
Dipole moment mu (Debye): 1.3026
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1382.6014
Zero-point vibrational energy (Hartree): 0.1354
Internal energy at 0 K (Hartree): -455.154048
Internal energy at 298.15 K (Hartree): -455.144965
Enthalpy at 298.15 K (Hartree): -455.14402
Free energy at 298.15 K (Hartree): -455.18909
Heat capacity at 298.15 K (cal/mol K): 31.55
Atomization energy at 0 K (kcal/mol): -1644.7789001161
Atomization energy at 298.15 K (kcal/mol): -1654.187770062
Atomization enthalpy at 298.15 K (kcal/mol): -1663.670058561
Atomization free energy at 298.15 K (kcal/mol): -1530.011896579