Molecule SMILES: CC12CN1CC21CCO1
Rotational constants A, B, C (GHz): 2.87204, 1.50226, 1.29841
Dipole moment mu (Debye): 2.7782
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1071.483
Zero-point vibrational energy (Hartree): 0.17071
Internal energy at 0 K (Hartree): -403.089978
Internal energy at 298.15 K (Hartree): -403.081601
Enthalpy at 298.15 K (Hartree): -403.080657
Free energy at 298.15 K (Hartree): -403.122938
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1889.511802679
Atomization energy at 298.15 K (kcal/mol): -1902.030607229
Atomization enthalpy at 298.15 K (kcal/mol): -1913.292511252
Atomization free energy at 298.15 K (kcal/mol): -1753.946013337