Molecule SMILES: OC12CNC1C2OC=O
Rotational constants A, B, C (GHz): 3.46808, 1.13173, 1.00498
Dipole moment mu (Debye): 4.1259
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1173.1483
Zero-point vibrational energy (Hartree): 0.123181
Internal energy at 0 K (Hartree): -474.975804
Internal energy at 298.15 K (Hartree): -474.967437
Enthalpy at 298.15 K (Hartree): -474.966493
Free energy at 298.15 K (Hartree): -475.009038
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1545.200124415
Atomization energy at 298.15 K (kcal/mol): -1554.169738061
Atomization enthalpy at 298.15 K (kcal/mol): -1563.059658064
Atomization free energy at 298.15 K (kcal/mol): -1436.036148739