Molecule SMILES: OCC1C2CC1C21CN1
Rotational constants A, B, C (GHz): 3.88636, 1.04704, 0.95956
Dipole moment mu (Debye): 1.6713
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1284.7529
Zero-point vibrational energy (Hartree): 0.171836
Internal energy at 0 K (Hartree): -403.049632
Internal energy at 298.15 K (Hartree): -403.041378
Enthalpy at 298.15 K (Hartree): -403.040434
Free energy at 298.15 K (Hartree): -403.082565
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1864.194324565
Atomization energy at 298.15 K (kcal/mol): -1876.790312722
Atomization enthalpy at 298.15 K (kcal/mol): -1888.052216745
Atomization free energy at 298.15 K (kcal/mol): -1728.61159248