Molecule SMILES: CC1CC(=N)O1
Rotational constants A, B, C (GHz): 9.20563, 2.65868, 2.33419
Dipole moment mu (Debye): 2.8604
Isotropic polarizability alpha (Bohr^3): 51.41
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 567.9978
Zero-point vibrational energy (Hartree): 0.108342
Internal energy at 0 K (Hartree): -286.498235
Internal energy at 298.15 K (Hartree): -286.492393
Enthalpy at 298.15 K (Hartree): -286.491449
Free energy at 298.15 K (Hartree): -286.527464
Heat capacity at 298.15 K (cal/mol K): 21.198
Atomization energy at 0 K (kcal/mol): -1230.4171371641
Atomization energy at 298.15 K (kcal/mol): -1238.304925294
Atomization enthalpy at 298.15 K (kcal/mol): -1245.417739809
Atomization free energy at 298.15 K (kcal/mol): -1146.6333905021