Molecule SMILES: CC1(O)CC1OC=N
Rotational constants A, B, C (GHz): 4.02076, 1.22254, 1.14783
Dipole moment mu (Debye): 3.0701
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1093.3425
Zero-point vibrational energy (Hartree): 0.139614
Internal energy at 0 K (Hartree): -400.975512
Internal energy at 298.15 K (Hartree): -400.966682
Enthalpy at 298.15 K (Hartree): -400.965737
Free energy at 298.15 K (Hartree): -401.009101
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1585.198175584
Atomization energy at 298.15 K (kcal/mol): -1594.765805307
Atomization enthalpy at 298.15 K (kcal/mol): -1604.248721315
Atomization free energy at 298.15 K (kcal/mol): -1472.269145908