Molecule SMILES: C1COC(=N1)NCC=O
Rotational constants A, B, C (GHz): 4.01543, 0.94944, 0.80469
Dipole moment mu (Debye): 3.9962
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1384.9623
Zero-point vibrational energy (Hartree): 0.136132
Internal energy at 0 K (Hartree): -455.167549
Internal energy at 298.15 K (Hartree): -455.158655
Enthalpy at 298.15 K (Hartree): -455.157711
Free energy at 298.15 K (Hartree): -455.202757
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1653.250899125
Atomization energy at 298.15 K (kcal/mol): -1662.7783682721
Atomization enthalpy at 298.15 K (kcal/mol): -1672.26128428
Atomization free energy at 298.15 K (kcal/mol): -1538.5880620821