Molecule SMILES: O=C1CC2C(O1)C1CN21
Rotational constants A, B, C (GHz): 3.58974, 1.49036, 1.40304
Dipole moment mu (Debye): 2.7577
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 943.7133
Zero-point vibrational energy (Hartree): 0.126447
Internal energy at 0 K (Hartree): -437.878329
Internal energy at 298.15 K (Hartree): -437.871748
Enthalpy at 298.15 K (Hartree): -437.870804
Free energy at 298.15 K (Hartree): -437.909473
Heat capacity at 298.15 K (cal/mol K): 26.268
Atomization energy at 0 K (kcal/mol): -1620.7095374031
Atomization energy at 298.15 K (kcal/mol): -1630.800509632
Atomization enthalpy at 298.15 K (kcal/mol): -1639.690429635
Atomization free energy at 298.15 K (kcal/mol): -1510.490091589