Molecule SMILES: OC1CC11C2CN1C2
Rotational constants A, B, C (GHz): 4.29069, 1.76159, 1.54464
Dipole moment mu (Debye): 2.3368
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 861.3346
Zero-point vibrational energy (Hartree): 0.142121
Internal energy at 0 K (Hartree): -363.746264
Internal energy at 298.15 K (Hartree): -363.739084
Enthalpy at 298.15 K (Hartree): -363.738139
Free energy at 298.15 K (Hartree): -363.777529
Heat capacity at 298.15 K (cal/mol K): 27.781
Atomization energy at 0 K (kcal/mol): -1578.0188451151
Atomization energy at 298.15 K (kcal/mol): -1588.6224921971
Atomization enthalpy at 298.15 K (kcal/mol): -1598.105408205
Atomization free energy at 298.15 K (kcal/mol): -1463.887508195