Molecule SMILES: CCc1c(cno1)NC
Rotational constants A, B, C (GHz): 2.32476, 1.31484, 0.89973
Dipole moment mu (Debye): 3.9427
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1334.5335
Zero-point vibrational energy (Hartree): 0.159244
Internal energy at 0 K (Hartree): -419.198268
Internal energy at 298.15 K (Hartree): -419.188866
Enthalpy at 298.15 K (Hartree): -419.187922
Free energy at 298.15 K (Hartree): -419.233655
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1808.860580945
Atomization energy at 298.15 K (kcal/mol): -1819.8470085171
Atomization enthalpy at 298.15 K (kcal/mol): -1830.5159165351
Atomization free energy at 298.15 K (kcal/mol): -1681.1951299131