Molecule SMILES: N#CC1CCC2(CC2)O1
Rotational constants A, B, C (GHz): 3.26793, 1.21971, 1.09851
Dipole moment mu (Debye): 4.0882
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1156.7775
Zero-point vibrational energy (Hartree): 0.148203
Internal energy at 0 K (Hartree): -401.952828
Internal energy at 298.15 K (Hartree): -401.944688
Enthalpy at 298.15 K (Hartree): -401.943744
Free energy at 298.15 K (Hartree): -401.986755
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1803.791563243
Atomization energy at 298.15 K (kcal/mol): -1814.681981938
Atomization enthalpy at 298.15 K (kcal/mol): -1824.757893951
Atomization free energy at 298.15 K (kcal/mol): -1682.2035368761