Molecule SMILES: N=C1CC2CC2O1
Rotational constants A, B, C (GHz): 5.97452, 2.52766, 2.07483
Dipole moment mu (Debye): 2.9826
Isotropic polarizability alpha (Bohr^3): 57.78
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 637.9989
Zero-point vibrational energy (Hartree): 0.115352
Internal energy at 0 K (Hartree): -324.581067
Internal energy at 298.15 K (Hartree): -324.575415
Enthalpy at 298.15 K (Hartree): -324.574471
Free energy at 298.15 K (Hartree): -324.610507
Heat capacity at 298.15 K (cal/mol K): 21.967
Atomization energy at 0 K (kcal/mol): -1378.546911704
Atomization energy at 298.15 K (kcal/mol): -1387.443106797
Atomization enthalpy at 298.15 K (kcal/mol): -1395.148289808
Atomization free energy at 298.15 K (kcal/mol): -1285.768451036