Molecule SMILES: O=CCC12CN1C(=O)C2
Rotational constants A, B, C (GHz): 4.60995, 0.90916, 0.83397
Dipole moment mu (Debye): 2.6189
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1329.9737
Zero-point vibrational energy (Hartree): 0.122298
Internal energy at 0 K (Hartree): -437.872518
Internal energy at 298.15 K (Hartree): -437.864175
Enthalpy at 298.15 K (Hartree): -437.863231
Free energy at 298.15 K (Hartree): -437.906744
Heat capacity at 298.15 K (cal/mol K): 30.017
Atomization energy at 0 K (kcal/mol): -1617.0630826041
Atomization energy at 298.15 K (kcal/mol): -1626.0483839751
Atomization enthalpy at 298.15 K (kcal/mol): -1634.938303978
Atomization free energy at 298.15 K (kcal/mol): -1508.7776195281