Molecule SMILES: CC1=C(COC1)NC=O
Rotational constants A, B, C (GHz): 2.75112, 1.24776, 0.87238
Dipole moment mu (Debye): 4.6461
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1294.5971
Zero-point vibrational energy (Hartree): 0.147255
Internal energy at 0 K (Hartree): -439.119886
Internal energy at 298.15 K (Hartree): -439.110679
Enthalpy at 298.15 K (Hartree): -439.109735
Free energy at 298.15 K (Hartree): -439.154739
Heat capacity at 298.15 K (cal/mol K): 32.253
Atomization energy at 0 K (kcal/mol): -1771.9461090021
Atomization energy at 298.15 K (kcal/mol): -1782.166348085
Atomization enthalpy at 298.15 K (kcal/mol): -1792.242260098
Atomization free energy at 298.15 K (kcal/mol): -1650.683132297