Molecule SMILES: N#CC12CC1C1COC21
Rotational constants A, B, C (GHz): 3.96223, 1.29305, 1.18136
Dipole moment mu (Debye): 4.7457
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1046.7522
Zero-point vibrational energy (Hartree): 0.125733
Internal energy at 0 K (Hartree): -400.700464
Internal energy at 298.15 K (Hartree): -400.693447
Enthalpy at 298.15 K (Hartree): -400.692503
Free energy at 298.15 K (Hartree): -400.731912
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1645.773501881
Atomization energy at 298.15 K (kcal/mol): -1655.5915076951
Atomization enthalpy at 298.15 K (kcal/mol): -1664.481427698
Atomization free energy at 298.15 K (kcal/mol): -1536.0008424751