Molecule SMILES: CC1OC2C(NC12)C=O
Rotational constants A, B, C (GHz): 4.25842, 1.09741, 1.00055
Dipole moment mu (Debye): 1.0174
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1207.2533
Zero-point vibrational energy (Hartree): 0.147062
Internal energy at 0 K (Hartree): -439.047363
Internal energy at 298.15 K (Hartree): -439.039141
Enthalpy at 298.15 K (Hartree): -439.038197
Free energy at 298.15 K (Hartree): -439.080458
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1726.4372737951
Atomization energy at 298.15 K (kcal/mol): -1737.275609243
Atomization enthalpy at 298.15 K (kcal/mol): -1747.351521256
Atomization free energy at 298.15 K (kcal/mol): -1604.0711362681