Molecule SMILES: C#CC1(CC1)CN2CC2
Rotational constants A, B, C (GHz): 2.35835, 1.4008, 1.08135
Dipole moment mu (Debye): 1.1574
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1199.7468
Zero-point vibrational energy (Hartree): 0.169582
Internal energy at 0 K (Hartree): -365.92461
Internal energy at 298.15 K (Hartree): -365.915416
Enthalpy at 298.15 K (Hartree): -365.914472
Free energy at 298.15 K (Hartree): -365.958937
Heat capacity at 298.15 K (cal/mol K): 35.026
Atomization energy at 0 K (kcal/mol): -1922.41774713
Atomization energy at 298.15 K (kcal/mol): -1934.424504336
Atomization enthalpy at 298.15 K (kcal/mol): -1945.686408359
Atomization free energy at 298.15 K (kcal/mol): -1787.965786263