Molecule SMILES: N#CC12OC3CC1CC23
Rotational constants A, B, C (GHz): 3.31809, 1.62049, 1.40054
Dipole moment mu (Debye): 4.7757
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 937.3453
Zero-point vibrational energy (Hartree): 0.126661
Internal energy at 0 K (Hartree): -400.71849
Internal energy at 298.15 K (Hartree): -400.712011
Enthalpy at 298.15 K (Hartree): -400.711067
Free energy at 298.15 K (Hartree): -400.74929
Heat capacity at 298.15 K (cal/mol K): 26.388
Atomization energy at 0 K (kcal/mol): -1657.084979115
Atomization energy at 298.15 K (kcal/mol): -1667.240584771
Atomization enthalpy at 298.15 K (kcal/mol): -1676.130504774
Atomization free energy at 298.15 K (kcal/mol): -1546.905693877