Molecule SMILES: N#CC1C=CCC11CC1
Rotational constants A, B, C (GHz): 2.16543, 1.77049, 1.15351
Dipole moment mu (Debye): 4.1266
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1090.7889
Zero-point vibrational energy (Hartree): 0.148759
Internal energy at 0 K (Hartree): -364.82537
Internal energy at 298.15 K (Hartree): -364.817394
Enthalpy at 298.15 K (Hartree): -364.81645
Free energy at 298.15 K (Hartree): -364.858648
Heat capacity at 298.15 K (cal/mol K): 30.561
Atomization energy at 0 K (kcal/mol): -1860.486373884
Atomization energy at 298.15 K (kcal/mol): -1871.480331564
Atomization enthalpy at 298.15 K (kcal/mol): -1881.556243577
Atomization free energy at 298.15 K (kcal/mol): -1738.747117848