Molecule SMILES: CCC1N2CC2C11CO1
Rotational constants A, B, C (GHz): 2.55142, 1.40169, 1.06956
Dipole moment mu (Debye): 2.3371
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1197.9232
Zero-point vibrational energy (Hartree): 0.170223
Internal energy at 0 K (Hartree): -403.078169
Internal energy at 298.15 K (Hartree): -403.06959
Enthalpy at 298.15 K (Hartree): -403.068646
Free energy at 298.15 K (Hartree): -403.111472
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1882.101548898
Atomization energy at 298.15 K (kcal/mol): -1894.4935966301
Atomization enthalpy at 298.15 K (kcal/mol): -1905.755500653
Atomization free energy at 298.15 K (kcal/mol): -1746.750995143