Molecule SMILES: OC1CC2CC2N2CC12
Rotational constants A, B, C (GHz): 2.1981, 2.05852, 1.49432
Dipole moment mu (Debye): 2.1046
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 972.4125
Zero-point vibrational energy (Hartree): 0.173559
Internal energy at 0 K (Hartree): -403.104739
Internal energy at 298.15 K (Hartree): -403.097296
Enthalpy at 298.15 K (Hartree): -403.096352
Free energy at 298.15 K (Hartree): -403.136004
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1898.7744630281
Atomization energy at 298.15 K (kcal/mol): -1911.8793609841
Atomization enthalpy at 298.15 K (kcal/mol): -1923.141265007
Atomization free energy at 298.15 K (kcal/mol): -1762.1450459311