Molecule SMILES: N#CC1CCCC=CC1
Rotational constants A, B, C (GHz): 2.23481, 1.46964, 1.23969
Dipole moment mu (Debye): 3.9873
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1130.1441
Zero-point vibrational energy (Hartree): 0.173502
Internal energy at 0 K (Hartree): -366.045178
Internal energy at 298.15 K (Hartree): -366.036793
Enthalpy at 298.15 K (Hartree): -366.035849
Free energy at 298.15 K (Hartree): -366.078277
Heat capacity at 298.15 K (cal/mol K): 32.126
Atomization energy at 0 K (kcal/mol): -1998.075252242
Atomization energy at 298.15 K (kcal/mol): -2010.589664229
Atomization enthalpy at 298.15 K (kcal/mol): -2021.851568252
Atomization free energy at 298.15 K (kcal/mol): -1862.852710323