Molecule SMILES: CC#CC1(CC1)N2CC2
Rotational constants A, B, C (GHz): 2.13186, 1.27214, 0.91614
Dipole moment mu (Debye): 1.4333
Isotropic polarizability alpha (Bohr^3): 89.67
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1368.5101
Zero-point vibrational energy (Hartree): 0.169094
Internal energy at 0 K (Hartree): -365.942753
Internal energy at 298.15 K (Hartree): -365.932975
Enthalpy at 298.15 K (Hartree): -365.932031
Free energy at 298.15 K (Hartree): -365.980024
Heat capacity at 298.15 K (cal/mol K): 35.29
Atomization energy at 0 K (kcal/mol): -1933.802642917
Atomization energy at 298.15 K (kcal/mol): -1945.4429348671
Atomization enthalpy at 298.15 K (kcal/mol): -1956.70483889
Atomization free energy at 298.15 K (kcal/mol): -1801.1980685461