Molecule SMILES: COC(=O)n1ccnc1
Rotational constants A, B, C (GHz): 4.64552, 1.12156, 0.90863
Dipole moment mu (Debye): 2.7729
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1219.96
Zero-point vibrational energy (Hartree): 0.113935
Internal energy at 0 K (Hartree): -454.013383
Internal energy at 298.15 K (Hartree): -454.005379
Enthalpy at 298.15 K (Hartree): -454.004435
Free energy at 298.15 K (Hartree): -454.046724
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1556.852966545
Atomization energy at 298.15 K (kcal/mol): -1565.161813214
Atomization enthalpy at 298.15 K (kcal/mol): -1573.458737212
Atomization free energy at 298.15 K (kcal/mol): -1454.389531971