Molecule SMILES: OCC1(CC2CC2)CN1
Rotational constants A, B, C (GHz): 3.00174, 0.98909, 0.82981
Dipole moment mu (Debye): 2.5011
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1456.1182
Zero-point vibrational energy (Hartree): 0.194071
Internal energy at 0 K (Hartree): -404.302587
Internal energy at 298.15 K (Hartree): -404.292838
Enthalpy at 298.15 K (Hartree): -404.291894
Free energy at 298.15 K (Hartree): -404.33775
Heat capacity at 298.15 K (cal/mol K): 36.294
Atomization energy at 0 K (kcal/mol): -2022.5832437461
Atomization energy at 298.15 K (kcal/mol): -2036.0182114361
Atomization enthalpy at 298.15 K (kcal/mol): -2048.466107469
Atomization free energy at 298.15 K (kcal/mol): -1875.0288949591