Molecule SMILES: N=CNC(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.15859, 1.02621, 0.84108
Dipole moment mu (Debye): 2.2312
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1363.7595
Zero-point vibrational energy (Hartree): 0.136833
Internal energy at 0 K (Hartree): -455.160888
Internal energy at 298.15 K (Hartree): -455.152199
Enthalpy at 298.15 K (Hartree): -455.151255
Free energy at 298.15 K (Hartree): -455.195554
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1649.071061676
Atomization energy at 298.15 K (kcal/mol): -1658.727170168
Atomization enthalpy at 298.15 K (kcal/mol): -1668.210086176
Atomization free energy at 298.15 K (kcal/mol): -1534.068114755