Molecule SMILES: C1c2c(oc(=O)o2)CN1
Rotational constants A, B, C (GHz): 4.77972, 1.27466, 1.02428
Dipole moment mu (Debye): 4.2516
Isotropic polarizability alpha (Bohr^3): 63.4
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1078.1433
Zero-point vibrational energy (Hartree): 0.103623
Internal energy at 0 K (Hartree): -473.84793
Internal energy at 298.15 K (Hartree): -473.841101
Enthalpy at 298.15 K (Hartree): -473.840157
Free energy at 298.15 K (Hartree): -473.879507
Heat capacity at 298.15 K (cal/mol K): 25.48
Atomization energy at 0 K (kcal/mol): -1465.3006584631
Atomization energy at 298.15 K (kcal/mol): -1473.458275463
Atomization enthalpy at 298.15 K (kcal/mol): -1481.162203456
Atomization free energy at 298.15 K (kcal/mol): -1368.4678621461