Molecule SMILES: COC1C2NC(=O)C12C
Rotational constants A, B, C (GHz): 2.43094, 1.40985, 1.1832
Dipole moment mu (Debye): 4.4514
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1141.2358
Zero-point vibrational energy (Hartree): 0.146135
Internal energy at 0 K (Hartree): -439.067361
Internal energy at 298.15 K (Hartree): -439.058278
Enthalpy at 298.15 K (Hartree): -439.057334
Free energy at 298.15 K (Hartree): -439.101319
Heat capacity at 298.15 K (cal/mol K): 32.868
Atomization energy at 0 K (kcal/mol): -1738.9861987771
Atomization energy at 298.15 K (kcal/mol): -1749.284248976
Atomization enthalpy at 298.15 K (kcal/mol): -1759.360160989
Atomization free energy at 298.15 K (kcal/mol): -1617.161601517