Molecule SMILES: CC(C)Nc1cnon1
Rotational constants A, B, C (GHz): 4.28296, 0.89809, 0.8511
Dipole moment mu (Debye): 4.9008
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1403.2674
Zero-point vibrational energy (Hartree): 0.147152
Internal energy at 0 K (Hartree): -435.229287
Internal energy at 298.15 K (Hartree): -435.220433
Enthalpy at 298.15 K (Hartree): -435.219489
Free energy at 298.15 K (Hartree): -435.263664
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1679.721111272
Atomization energy at 298.15 K (kcal/mol): -1690.162233523
Atomization enthalpy at 298.15 K (kcal/mol): -1700.238145536
Atomization free energy at 298.15 K (kcal/mol): -1557.799250117