Molecule SMILES: CCC#CC12CCC1N2
Rotational constants A, B, C (GHz): 4.97262, 0.68923, 0.66296
Dipole moment mu (Debye): 1.4114
Isotropic polarizability alpha (Bohr^3): 92.29
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1795.6313
Zero-point vibrational energy (Hartree): 0.170787
Internal energy at 0 K (Hartree): -365.951154
Internal energy at 298.15 K (Hartree): -365.941847
Enthalpy at 298.15 K (Hartree): -365.940903
Free energy at 298.15 K (Hartree): -365.987622
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1939.074346026
Atomization energy at 298.15 K (kcal/mol): -1951.0101947151
Atomization enthalpy at 298.15 K (kcal/mol): -1962.272098738
Atomization free energy at 298.15 K (kcal/mol): -1805.9658819281