Molecule SMILES: CC12CC1(OC=N2)C#C
Rotational constants A, B, C (GHz): 2.62917, 1.68589, 1.27123
Dipole moment mu (Debye): 1.1355
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1010.1808
Zero-point vibrational energy (Hartree): 0.122979
Internal energy at 0 K (Hartree): -400.715169
Internal energy at 298.15 K (Hartree): -400.707112
Enthalpy at 298.15 K (Hartree): -400.706168
Free energy at 298.15 K (Hartree): -400.747428
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -1655.0010217261
Atomization energy at 298.15 K (kcal/mol): -1664.16641818
Atomization enthalpy at 298.15 K (kcal/mol): -1673.056338183
Atomization free energy at 298.15 K (kcal/mol): -1545.737272119