Molecule SMILES: C#CC1CC1CN1CC1
Rotational constants A, B, C (GHz): 3.30203, 0.90953, 0.80524
Dipole moment mu (Debye): 0.7164
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1474.9892
Zero-point vibrational energy (Hartree): 0.169734
Internal energy at 0 K (Hartree): -365.929616
Internal energy at 298.15 K (Hartree): -365.920418
Enthalpy at 298.15 K (Hartree): -365.919474
Free energy at 298.15 K (Hartree): -365.964284
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -1925.5590571841
Atomization energy at 298.15 K (kcal/mol): -1937.5633043541
Atomization enthalpy at 298.15 K (kcal/mol): -1948.825208377
Atomization free energy at 298.15 K (kcal/mol): -1791.3210768861