Molecule SMILES: OC1C2CC(C12)N1CC1
Rotational constants A, B, C (GHz): 3.81142, 1.0311, 0.99275
Dipole moment mu (Debye): 0.8725
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1281.8373
Zero-point vibrational energy (Hartree): 0.171205
Internal energy at 0 K (Hartree): -403.074434
Internal energy at 298.15 K (Hartree): -403.066126
Enthalpy at 298.15 K (Hartree): -403.065182
Free energy at 298.15 K (Hartree): -403.107519
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1879.7578027831
Atomization energy at 298.15 K (kcal/mol): -1892.3199054541
Atomization enthalpy at 298.15 K (kcal/mol): -1903.581809477
Atomization free energy at 298.15 K (kcal/mol): -1744.2704520661