Molecule SMILES: N#CCC1CC1C1CC1
Rotational constants A, B, C (GHz): 4.32528, 0.76604, 0.69857
Dipole moment mu (Debye): 4.2834
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1619.0548
Zero-point vibrational energy (Hartree): 0.170976
Internal energy at 0 K (Hartree): -366.001363
Internal energy at 298.15 K (Hartree): -365.992224
Enthalpy at 298.15 K (Hartree): -365.99128
Free energy at 298.15 K (Hartree): -366.03645
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1970.580945407
Atomization energy at 298.15 K (kcal/mol): -1982.6222156081
Atomization enthalpy at 298.15 K (kcal/mol): -1993.884119631
Atomization free energy at 298.15 K (kcal/mol): -1836.60589138