Molecule SMILES: OC1CC2(CC2)N2CC12
Rotational constants A, B, C (GHz): 3.1487, 1.38027, 1.14711
Dipole moment mu (Debye): 1.9567
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1122.6994
Zero-point vibrational energy (Hartree): 0.172027
Internal energy at 0 K (Hartree): -403.110533
Internal energy at 298.15 K (Hartree): -403.102536
Enthalpy at 298.15 K (Hartree): -403.101592
Free energy at 298.15 K (Hartree): -403.142757
Heat capacity at 298.15 K (cal/mol K): 32.269
Atomization energy at 0 K (kcal/mol): -1902.410250174
Atomization energy at 298.15 K (kcal/mol): -1915.167508144
Atomization enthalpy at 298.15 K (kcal/mol): -1926.429412167
Atomization free energy at 298.15 K (kcal/mol): -1766.3826142081