Molecule SMILES: OC1CCC11CC2CN12
Rotational constants A, B, C (GHz): 2.77499, 1.53859, 1.26756
Dipole moment mu (Debye): 2.0344
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1066.5468
Zero-point vibrational energy (Hartree): 0.171642
Internal energy at 0 K (Hartree): -403.088847
Internal energy at 298.15 K (Hartree): -403.080813
Enthalpy at 298.15 K (Hartree): -403.079868
Free energy at 298.15 K (Hartree): -403.12112
Heat capacity at 298.15 K (cal/mol K): 32.107
Atomization energy at 0 K (kcal/mol): -1888.8020900001
Atomization energy at 298.15 K (kcal/mol): -1901.5361301371
Atomization enthalpy at 298.15 K (kcal/mol): -1912.797406651
Atomization free energy at 298.15 K (kcal/mol): -1752.8052019751