Molecule SMILES: CC1(O)CC1(C)OC=N
Rotational constants A, B, C (GHz): 2.9834, 1.09698, 0.93864
Dipole moment mu (Debye): 4.6818
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1326.1778
Zero-point vibrational energy (Hartree): 0.167065
Internal energy at 0 K (Hartree): -440.263995
Internal energy at 298.15 K (Hartree): -440.253698
Enthalpy at 298.15 K (Hartree): -440.252754
Free energy at 298.15 K (Hartree): -440.298921
Heat capacity at 298.15 K (cal/mol K): 37.903
Atomization energy at 0 K (kcal/mol): -1862.0331835691
Atomization energy at 298.15 K (kcal/mol): -1873.34654333
Atomization enthalpy at 298.15 K (kcal/mol): -1884.608447353
Atomization free energy at 298.15 K (kcal/mol): -1727.445053249