Molecule SMILES: CCN=C1COC(=O)N1
Rotational constants A, B, C (GHz): 4.60285, 0.85972, 0.7344
Dipole moment mu (Debye): 2.7735
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1508.9832
Zero-point vibrational energy (Hartree): 0.136266
Internal energy at 0 K (Hartree): -455.209025
Internal energy at 298.15 K (Hartree): -455.20025
Enthalpy at 298.15 K (Hartree): -455.199306
Free energy at 298.15 K (Hartree): -455.243973
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1679.2774624091
Atomization energy at 298.15 K (kcal/mol): -1688.879605127
Atomization enthalpy at 298.15 K (kcal/mol): -1698.362521135
Atomization free energy at 298.15 K (kcal/mol): -1564.451473026