Molecule SMILES: N=C1CC2CCC2O1
Rotational constants A, B, C (GHz): 4.20206, 1.83853, 1.56441
Dipole moment mu (Debye): 3.19
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 854.1879
Zero-point vibrational energy (Hartree): 0.144672
Internal energy at 0 K (Hartree): -363.878524
Internal energy at 298.15 K (Hartree): -363.871887
Enthalpy at 298.15 K (Hartree): -363.870942
Free energy at 298.15 K (Hartree): -363.909628
Heat capacity at 298.15 K (cal/mol K): 25.858
Atomization energy at 0 K (kcal/mol): -1661.0131854551
Atomization energy at 298.15 K (kcal/mol): -1671.9575699241
Atomization enthalpy at 298.15 K (kcal/mol): -1681.440485932
Atomization free energy at 298.15 K (kcal/mol): -1546.780819586