Molecule SMILES: N#CC1=CCC2CC2C1
Rotational constants A, B, C (GHz): 3.64014, 1.17921, 0.99006
Dipole moment mu (Debye): 4.6744
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1199.5935
Zero-point vibrational energy (Hartree): 0.150213
Internal energy at 0 K (Hartree): -364.839666
Internal energy at 298.15 K (Hartree): -364.832
Enthalpy at 298.15 K (Hartree): -364.831056
Free energy at 298.15 K (Hartree): -364.871951
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1869.457242548
Atomization energy at 298.15 K (kcal/mol): -1880.645728018
Atomization enthalpy at 298.15 K (kcal/mol): -1890.721640031
Atomization free energy at 298.15 K (kcal/mol): -1747.094870075