Molecule SMILES: OC1(CC1)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.50585, 1.15067, 1.01618
Dipole moment mu (Debye): 2.9077
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1199.8838
Zero-point vibrational energy (Hartree): 0.146715
Internal energy at 0 K (Hartree): -439.0667
Internal energy at 298.15 K (Hartree): -439.058181
Enthalpy at 298.15 K (Hartree): -439.057237
Free energy at 298.15 K (Hartree): -439.100174
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1738.5714153281
Atomization energy at 298.15 K (kcal/mol): -1749.223380603
Atomization enthalpy at 298.15 K (kcal/mol): -1759.299292616
Atomization free energy at 298.15 K (kcal/mol): -1616.443103712