Molecule SMILES: CCC12CN(C1)CCO2
Rotational constants A, B, C (GHz): 3.05819, 1.39204, 1.20199
Dipole moment mu (Debye): 0.3618
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1146.2807
Zero-point vibrational energy (Hartree): 0.195821
Internal energy at 0 K (Hartree): -404.316149
Internal energy at 298.15 K (Hartree): -404.307781
Enthalpy at 298.15 K (Hartree): -404.306837
Free energy at 298.15 K (Hartree): -404.348832
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -2031.093520804
Atomization energy at 298.15 K (kcal/mol): -2045.395078423
Atomization enthalpy at 298.15 K (kcal/mol): -2057.842974456
Atomization free energy at 298.15 K (kcal/mol): -1881.9829496971