Molecule SMILES: CC1CN=COC(=O)N1
Rotational constants A, B, C (GHz): 2.31638, 1.65963, 1.02549
Dipole moment mu (Debye): 4.0699
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1136.069
Zero-point vibrational energy (Hartree): 0.137074
Internal energy at 0 K (Hartree): -455.191221
Internal energy at 298.15 K (Hartree): -455.182883
Enthalpy at 298.15 K (Hartree): -455.181939
Free energy at 298.15 K (Hartree): -455.224611
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1668.105292173
Atomization energy at 298.15 K (kcal/mol): -1677.981656324
Atomization enthalpy at 298.15 K (kcal/mol): -1687.464572332
Atomization free energy at 298.15 K (kcal/mol): -1552.301643768