Molecule SMILES: OC1CC11CC2CN2C1
Rotational constants A, B, C (GHz): 3.06064, 1.37089, 1.23439
Dipole moment mu (Debye): 2.4212
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1092.8485
Zero-point vibrational energy (Hartree): 0.172304
Internal energy at 0 K (Hartree): -403.110131
Internal energy at 298.15 K (Hartree): -403.102192
Enthalpy at 298.15 K (Hartree): -403.101248
Free energy at 298.15 K (Hartree): -403.142302
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1902.1579915561
Atomization energy at 298.15 K (kcal/mol): -1914.9516450481
Atomization enthalpy at 298.15 K (kcal/mol): -1926.213549071
Atomization free energy at 298.15 K (kcal/mol): -1766.0970976131