Molecule SMILES: CC1=CNC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.42999, 1.85962, 1.14021
Dipole moment mu (Debye): 4.0444
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1042.6449
Zero-point vibrational energy (Hartree): 0.123773
Internal energy at 0 K (Hartree): -437.909282
Internal energy at 298.15 K (Hartree): -437.90102
Enthalpy at 298.15 K (Hartree): -437.900076
Free energy at 298.15 K (Hartree): -437.942029
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1640.1328234801
Atomization energy at 298.15 K (kcal/mol): -1649.1689530801
Atomization enthalpy at 298.15 K (kcal/mol): -1658.058873083
Atomization free energy at 298.15 K (kcal/mol): -1530.919274593