Molecule SMILES: CNC(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.99939, 1.42776, 1.17738
Dipole moment mu (Debye): 2.7284
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1047.4786
Zero-point vibrational energy (Hartree): 0.142486
Internal energy at 0 K (Hartree): -401.012502
Internal energy at 298.15 K (Hartree): -401.004074
Enthalpy at 298.15 K (Hartree): -401.00313
Free energy at 298.15 K (Hartree): -401.046404
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1608.409733494
Atomization energy at 298.15 K (kcal/mol): -1618.229621835
Atomization enthalpy at 298.15 K (kcal/mol): -1627.713165352
Atomization free energy at 298.15 K (kcal/mol): -1495.677114135