Molecule SMILES: N#CC12CCC3C1OC23
Rotational constants A, B, C (GHz): 3.02156, 1.73647, 1.26879
Dipole moment mu (Debye): 5.1481
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 967.9215
Zero-point vibrational energy (Hartree): 0.125983
Internal energy at 0 K (Hartree): -400.705489
Internal energy at 298.15 K (Hartree): -400.698689
Enthalpy at 298.15 K (Hartree): -400.697745
Free energy at 298.15 K (Hartree): -400.73664
Heat capacity at 298.15 K (cal/mol K): 27.042
Atomization energy at 0 K (kcal/mol): -1648.926734606
Atomization energy at 298.15 K (kcal/mol): -1658.8809098731
Atomization enthalpy at 298.15 K (kcal/mol): -1667.770829876
Atomization free energy at 298.15 K (kcal/mol): -1538.9677050271