Molecule SMILES: CC1OC11CNC(=O)C1
Rotational constants A, B, C (GHz): 4.29476, 1.03496, 0.92885
Dipole moment mu (Debye): 4.1962
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1273.1706
Zero-point vibrational energy (Hartree): 0.147479
Internal energy at 0 K (Hartree): -439.119076
Internal energy at 298.15 K (Hartree): -439.110509
Enthalpy at 298.15 K (Hartree): -439.109564
Free energy at 298.15 K (Hartree): -439.152796
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1771.4378267121
Atomization energy at 298.15 K (kcal/mol): -1782.059671555
Atomization enthalpy at 298.15 K (kcal/mol): -1792.134956059
Atomization free energy at 298.15 K (kcal/mol): -1649.46388231