Molecule SMILES: N#CC12CC3C(CO1)C23
Rotational constants A, B, C (GHz): 3.38831, 1.5699, 1.33991
Dipole moment mu (Debye): 5.0541
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 959.0629
Zero-point vibrational energy (Hartree): 0.12616
Internal energy at 0 K (Hartree): -400.728679
Internal energy at 298.15 K (Hartree): -400.721882
Enthalpy at 298.15 K (Hartree): -400.720938
Free energy at 298.15 K (Hartree): -400.759763
Heat capacity at 298.15 K (cal/mol K): 27.142
Atomization energy at 0 K (kcal/mol): -1663.478668316
Atomization energy at 298.15 K (kcal/mol): -1673.4347261101
Atomization enthalpy at 298.15 K (kcal/mol): -1682.324646113
Atomization free energy at 298.15 K (kcal/mol): -1553.4775956341