Molecule SMILES: OC1CC11CN2CC12
Rotational constants A, B, C (GHz): 4.29507, 1.58753, 1.51415
Dipole moment mu (Debye): 2.5652
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 895.2591
Zero-point vibrational energy (Hartree): 0.14233
Internal energy at 0 K (Hartree): -363.785597
Internal energy at 298.15 K (Hartree): -363.778426
Enthalpy at 298.15 K (Hartree): -363.777482
Free energy at 298.15 K (Hartree): -363.81677
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1602.700656612
Atomization energy at 298.15 K (kcal/mol): -1613.3099512751
Atomization enthalpy at 298.15 K (kcal/mol): -1622.793494792
Atomization free energy at 298.15 K (kcal/mol): -1488.5115888641