Molecule SMILES: C#CC12CN1CC21CC1
Rotational constants A, B, C (GHz): 2.31103, 1.74462, 1.21029
Dipole moment mu (Debye): 1.6623
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1070.8887
Zero-point vibrational energy (Hartree): 0.146712
Internal energy at 0 K (Hartree): -364.715046
Internal energy at 298.15 K (Hartree): -364.70694
Enthalpy at 298.15 K (Hartree): -364.705996
Free energy at 298.15 K (Hartree): -364.747396
Heat capacity at 298.15 K (cal/mol K): 32.125
Atomization energy at 0 K (kcal/mol): -1791.257070968
Atomization energy at 298.15 K (kcal/mol): -1802.169452478
Atomization enthalpy at 298.15 K (kcal/mol): -1812.245364491
Atomization free energy at 298.15 K (kcal/mol): -1668.93548658