Molecule SMILES: OC1CC2(CN2)C11CC1
Rotational constants A, B, C (GHz): 2.43716, 1.5468, 1.14205
Dipole moment mu (Debye): 1.3088
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1130.4375
Zero-point vibrational energy (Hartree): 0.17087
Internal energy at 0 K (Hartree): -403.091156
Internal energy at 298.15 K (Hartree): -403.082599
Enthalpy at 298.15 K (Hartree): -403.081655
Free energy at 298.15 K (Hartree): -403.12422
Heat capacity at 298.15 K (cal/mol K): 33.625
Atomization energy at 0 K (kcal/mol): -1890.2510082811
Atomization energy at 298.15 K (kcal/mol): -1902.6568612111
Atomization enthalpy at 298.15 K (kcal/mol): -1913.918765234
Atomization free energy at 298.15 K (kcal/mol): -1754.750479875