Molecule SMILES: O=CNC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.09816, 1.25827, 0.92777
Dipole moment mu (Debye): 2.4255
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1195.0727
Zero-point vibrational energy (Hartree): 0.125101
Internal energy at 0 K (Hartree): -437.945979
Internal energy at 298.15 K (Hartree): -437.937941
Enthalpy at 298.15 K (Hartree): -437.936997
Free energy at 298.15 K (Hartree): -437.979418
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1663.1605212531
Atomization energy at 298.15 K (kcal/mol): -1672.337212869
Atomization enthalpy at 298.15 K (kcal/mol): -1681.227132872
Atomization free energy at 298.15 K (kcal/mol): -1554.3812085941