Molecule SMILES: C1CC(O1)C1=CNC=C1
Rotational constants A, B, C (GHz): 4.67663, 1.03835, 0.93549
Dipole moment mu (Debye): 1.9658
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1267.3557
Zero-point vibrational energy (Hartree): 0.150012
Internal energy at 0 K (Hartree): -401.962074
Internal energy at 298.15 K (Hartree): -401.954255
Enthalpy at 298.15 K (Hartree): -401.95331
Free energy at 298.15 K (Hartree): -401.995439
Heat capacity at 298.15 K (cal/mol K): 29.423
Atomization energy at 0 K (kcal/mol): -1809.593511457
Atomization energy at 298.15 K (kcal/mol): -1820.685360541
Atomization enthalpy at 298.15 K (kcal/mol): -1830.760645045
Atomization free energy at 298.15 K (kcal/mol): -1687.652825032