Molecule SMILES: N#CC1CC(O1)C1CN1
Rotational constants A, B, C (GHz): 5.32583, 0.89482, 0.8595
Dipole moment mu (Debye): 2.6361
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1336.6616
Zero-point vibrational energy (Hartree): 0.136908
Internal energy at 0 K (Hartree): -417.966891
Internal energy at 298.15 K (Hartree): -417.958638
Enthalpy at 298.15 K (Hartree): -417.957694
Free energy at 298.15 K (Hartree): -418.000747
Heat capacity at 298.15 K (cal/mol K): 29.808
Atomization energy at 0 K (kcal/mol): -1664.012050966
Atomization energy at 298.15 K (kcal/mol): -1673.9423808911
Atomization enthalpy at 298.15 K (kcal/mol): -1683.425296899
Atomization free energy at 298.15 K (kcal/mol): -1548.756845427