Molecule SMILES: C#CC1CC1N1CC1
Rotational constants A, B, C (GHz): 2.93093, 1.94914, 1.3955
Dipole moment mu (Debye): 0.4224
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 922.9417
Zero-point vibrational energy (Hartree): 0.141272
Internal energy at 0 K (Hartree): -326.636224
Internal energy at 298.15 K (Hartree): -326.628403
Enthalpy at 298.15 K (Hartree): -326.627459
Free energy at 298.15 K (Hartree): -326.668292
Heat capacity at 298.15 K (cal/mol K): 29.863
Atomization energy at 0 K (kcal/mol): -1645.6436075181
Atomization energy at 298.15 K (kcal/mol): -1655.8456488401
Atomization enthalpy at 298.15 K (kcal/mol): -1665.329192357
Atomization free energy at 298.15 K (kcal/mol): -1532.2721839971