Molecule SMILES: CC1OCC1NC(C)=O
Rotational constants A, B, C (GHz): 3.14653, 0.92444, 0.84968
Dipole moment mu (Debye): 2.9016
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1449.839
Zero-point vibrational energy (Hartree): 0.169148
Internal energy at 0 K (Hartree): -440.305488
Internal energy at 298.15 K (Hartree): -440.295262
Enthalpy at 298.15 K (Hartree): -440.294318
Free energy at 298.15 K (Hartree): -440.343682
Heat capacity at 298.15 K (cal/mol K): 35.29
Atomization energy at 0 K (kcal/mol): -1888.0704145061
Atomization energy at 298.15 K (kcal/mol): -1899.428327406
Atomization enthalpy at 298.15 K (kcal/mol): -1910.690231429
Atomization free energy at 298.15 K (kcal/mol): -1755.532983598