Molecule SMILES: N#CC1CCC2CC2C1
Rotational constants A, B, C (GHz): 3.54292, 1.13223, 0.95459
Dipole moment mu (Debye): 4.2999
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1252.775
Zero-point vibrational energy (Hartree): 0.174117
Internal energy at 0 K (Hartree): -366.036744
Internal energy at 298.15 K (Hartree): -366.028785
Enthalpy at 298.15 K (Hartree): -366.027841
Free energy at 298.15 K (Hartree): -366.06929
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1992.782841336
Atomization energy at 298.15 K (kcal/mol): -2005.5645721571
Atomization enthalpy at 298.15 K (kcal/mol): -2016.82647618
Atomization free energy at 298.15 K (kcal/mol): -1857.21328694