Molecule SMILES: CC#CCC12CCC1N2
Rotational constants A, B, C (GHz): 4.19407, 0.78599, 0.7504
Dipole moment mu (Debye): 1.4769
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1613.4489
Zero-point vibrational energy (Hartree): 0.170321
Internal energy at 0 K (Hartree): -365.951153
Internal energy at 298.15 K (Hartree): -365.941625
Enthalpy at 298.15 K (Hartree): -365.940681
Free energy at 298.15 K (Hartree): -365.987983
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1939.073718517
Atomization energy at 298.15 K (kcal/mol): -1950.8708877171
Atomization enthalpy at 298.15 K (kcal/mol): -1962.13279174
Atomization free energy at 298.15 K (kcal/mol): -1806.1924126771