Molecule SMILES: C1CN=CNC(=O)OC1
Rotational constants A, B, C (GHz): 2.5055, 1.74153, 1.16281
Dipole moment mu (Debye): 1.8026
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1043.1083
Zero-point vibrational energy (Hartree): 0.138225
Internal energy at 0 K (Hartree): -455.17731
Internal energy at 298.15 K (Hartree): -455.169426
Enthalpy at 298.15 K (Hartree): -455.168481
Free energy at 298.15 K (Hartree): -455.210164
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1659.376014474
Atomization energy at 298.15 K (kcal/mol): -1669.537267711
Atomization enthalpy at 298.15 K (kcal/mol): -1679.01955621
Atomization free energy at 298.15 K (kcal/mol): -1543.236021245