Molecule SMILES: N#CC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.60115, 1.72586, 1.69934
Dipole moment mu (Debye): 4.1326
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 855.1928
Zero-point vibrational energy (Hartree): 0.145089
Internal energy at 0 K (Hartree): -326.74648
Internal energy at 298.15 K (Hartree): -326.739687
Enthalpy at 298.15 K (Hartree): -326.738743
Free energy at 298.15 K (Hartree): -326.777363
Heat capacity at 298.15 K (cal/mol K): 26.542
Atomization energy at 0 K (kcal/mol): -1714.830239822
Atomization energy at 298.15 K (kcal/mol): -1725.677360396
Atomization enthalpy at 298.15 K (kcal/mol): -1735.160903913
Atomization free energy at 298.15 K (kcal/mol): -1600.715218136