Molecule SMILES: N#CC12CC1OCCN2
Rotational constants A, B, C (GHz): 3.07729, 1.37925, 1.18065
Dipole moment mu (Debye): 4.17
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1070.0839
Zero-point vibrational energy (Hartree): 0.137815
Internal energy at 0 K (Hartree): -417.989547
Internal energy at 298.15 K (Hartree): -417.981798
Enthalpy at 298.15 K (Hartree): -417.980854
Free energy at 298.15 K (Hartree): -418.021875
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1678.2288948701
Atomization energy at 298.15 K (kcal/mol): -1688.4754893311
Atomization enthalpy at 298.15 K (kcal/mol): -1697.958405339
Atomization free energy at 298.15 K (kcal/mol): -1562.014855579