Molecule SMILES: N=COC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.92588, 1.07058, 0.99179
Dipole moment mu (Debye): 1.4764
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1139.5219
Zero-point vibrational energy (Hartree): 0.107275
Internal energy at 0 K (Hartree): -415.86041
Internal energy at 298.15 K (Hartree): -415.85271
Enthalpy at 298.15 K (Hartree): -415.851766
Free energy at 298.15 K (Hartree): -415.893275
Heat capacity at 298.15 K (cal/mol K): 26.504
Atomization energy at 0 K (kcal/mol): -1364.709083236
Atomization energy at 298.15 K (kcal/mol): -1372.319512388
Atomization enthalpy at 298.15 K (kcal/mol): -1380.02406789
Atomization free energy at 298.15 K (kcal/mol): -1271.074072783