Molecule SMILES: N#CC12CCC1=CCO2
Rotational constants A, B, C (GHz): 2.38601, 1.83936, 1.33473
Dipole moment mu (Debye): 4.6989
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 983.8855
Zero-point vibrational energy (Hartree): 0.125111
Internal energy at 0 K (Hartree): -400.728665
Internal energy at 298.15 K (Hartree): -400.72121
Enthalpy at 298.15 K (Hartree): -400.720266
Free energy at 298.15 K (Hartree): -400.760618
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1663.46988319
Atomization energy at 298.15 K (kcal/mol): -1673.013040062
Atomization enthalpy at 298.15 K (kcal/mol): -1681.902960065
Atomization free energy at 298.15 K (kcal/mol): -1554.0141158291