Molecule SMILES: CC#CC1N2CCC12C
Rotational constants A, B, C (GHz): 3.34643, 0.96908, 0.89318
Dipole moment mu (Debye): 1.939
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1429.1889
Zero-point vibrational energy (Hartree): 0.169495
Internal energy at 0 K (Hartree): -365.952422
Internal energy at 298.15 K (Hartree): -365.942763
Enthalpy at 298.15 K (Hartree): -365.941819
Free energy at 298.15 K (Hartree): -365.987897
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1939.870027438
Atomization energy at 298.15 K (kcal/mol): -1951.5849929591
Atomization enthalpy at 298.15 K (kcal/mol): -1962.846896982
Atomization free energy at 298.15 K (kcal/mol): -1806.138446903