Molecule SMILES: CC1COC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.40479, 1.24409, 0.9599
Dipole moment mu (Debye): 4.1471
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1215.6887
Zero-point vibrational energy (Hartree): 0.149572
Internal energy at 0 K (Hartree): -439.136478
Internal energy at 298.15 K (Hartree): -439.12824
Enthalpy at 298.15 K (Hartree): -439.127295
Free energy at 298.15 K (Hartree): -439.16947
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1782.3577383301
Atomization energy at 298.15 K (kcal/mol): -1793.186033634
Atomization enthalpy at 298.15 K (kcal/mol): -1803.261318138
Atomization free energy at 298.15 K (kcal/mol): -1659.926967376