Molecule SMILES: CC(C)c1c(cno1)N
Rotational constants A, B, C (GHz): 2.47421, 1.31574, 1.05512
Dipole moment mu (Debye): 3.7846
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1226.7611
Zero-point vibrational energy (Hartree): 0.159047
Internal energy at 0 K (Hartree): -419.206835
Internal energy at 298.15 K (Hartree): -419.197423
Enthalpy at 298.15 K (Hartree): -419.196479
Free energy at 298.15 K (Hartree): -419.241513
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1814.2364505481
Atomization energy at 298.15 K (kcal/mol): -1825.2166030301
Atomization enthalpy at 298.15 K (kcal/mol): -1835.8855110481
Atomization free energy at 298.15 K (kcal/mol): -1686.1260956351