Molecule SMILES: CC#CC12CN1CCC2
Rotational constants A, B, C (GHz): 4.10852, 0.89842, 0.83511
Dipole moment mu (Debye): 1.3798
Isotropic polarizability alpha (Bohr^3): 89.67
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1481.8577
Zero-point vibrational energy (Hartree): 0.171501
Internal energy at 0 K (Hartree): -365.978142
Internal energy at 298.15 K (Hartree): -365.969151
Enthalpy at 298.15 K (Hartree): -365.968207
Free energy at 298.15 K (Hartree): -366.013
Heat capacity at 298.15 K (cal/mol K): 33.326
Atomization energy at 0 K (kcal/mol): -1956.009558918
Atomization energy at 298.15 K (kcal/mol): -1968.1437004511
Atomization enthalpy at 298.15 K (kcal/mol): -1979.405604474
Atomization free energy at 298.15 K (kcal/mol): -1821.89080533