Molecule SMILES: OC1CC(C1)OC=N
Rotational constants A, B, C (GHz): 6.29125, 0.98081, 0.95232
Dipole moment mu (Debye): 4.1717
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1226.299
Zero-point vibrational energy (Hartree): 0.14128
Internal energy at 0 K (Hartree): -400.977243
Internal energy at 298.15 K (Hartree): -400.96895
Enthalpy at 298.15 K (Hartree): -400.968005
Free energy at 298.15 K (Hartree): -401.010913
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1586.284393663
Atomization energy at 298.15 K (kcal/mol): -1596.1889957191
Atomization enthalpy at 298.15 K (kcal/mol): -1605.671911727
Atomization free energy at 298.15 K (kcal/mol): -1473.406192216