Molecule SMILES: CNCC(=O)OC
Rotational constants A, B, C (GHz): 6.51858, 1.42547, 1.3288
Dipole moment mu (Debye): 1.5408
Isotropic polarizability alpha (Bohr^3): 57.64
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 947.1382
Zero-point vibrational energy (Hartree): 0.135676
Internal energy at 0 K (Hartree): -362.933001
Internal energy at 298.15 K (Hartree): -362.924518
Enthalpy at 298.15 K (Hartree): -362.923574
Free energy at 298.15 K (Hartree): -362.966437
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1462.370191433
Atomization energy at 298.15 K (kcal/mol): -1471.266386526
Atomization enthalpy at 298.15 K (kcal/mol): -1480.157561547
Atomization free energy at 298.15 K (kcal/mol): -1358.472271285