Molecule SMILES: CC1(CCO)NC1C=O
Rotational constants A, B, C (GHz): 3.42085, 0.86517, 0.79809
Dipole moment mu (Debye): 4.8715
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1481.9272
Zero-point vibrational energy (Hartree): 0.168543
Internal energy at 0 K (Hartree): -440.266799
Internal energy at 298.15 K (Hartree): -440.25667
Enthalpy at 298.15 K (Hartree): -440.255726
Free energy at 298.15 K (Hartree): -440.30226
Heat capacity at 298.15 K (cal/mol K): 36.454
Atomization energy at 0 K (kcal/mol): -1863.792718805
Atomization energy at 298.15 K (kcal/mol): -1875.211500078
Atomization enthalpy at 298.15 K (kcal/mol): -1886.473404101
Atomization free energy at 298.15 K (kcal/mol): -1729.5403058