Molecule SMILES: N#CC1CCCCC=C1
Rotational constants A, B, C (GHz): 3.12298, 1.14423, 0.88712
Dipole moment mu (Debye): 4.5125
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1313.2055
Zero-point vibrational energy (Hartree): 0.173343
Internal energy at 0 K (Hartree): -366.044407
Internal energy at 298.15 K (Hartree): -366.036028
Enthalpy at 298.15 K (Hartree): -366.035083
Free energy at 298.15 K (Hartree): -366.077535
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1997.591442803
Atomization energy at 298.15 K (kcal/mol): -2010.109619844
Atomization enthalpy at 298.15 K (kcal/mol): -2021.370896358
Atomization free energy at 298.15 K (kcal/mol): -1862.387098645