Molecule SMILES: CC#CC1C2CCCN12
Rotational constants A, B, C (GHz): 2.97545, 1.10007, 1.01924
Dipole moment mu (Debye): 1.8459
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1302.8671
Zero-point vibrational energy (Hartree): 0.171783
Internal energy at 0 K (Hartree): -365.976087
Internal energy at 298.15 K (Hartree): -365.967041
Enthalpy at 298.15 K (Hartree): -365.966097
Free energy at 298.15 K (Hartree): -366.012457
Heat capacity at 298.15 K (cal/mol K): 32.843
Atomization energy at 0 K (kcal/mol): -1954.7200279231
Atomization energy at 298.15 K (kcal/mol): -1966.8196564611
Atomization enthalpy at 298.15 K (kcal/mol): -1978.081560484
Atomization free energy at 298.15 K (kcal/mol): -1821.5500679431