Molecule SMILES: CC1CN2CC2(C1)C#C
Rotational constants A, B, C (GHz): 3.55533, 1.16485, 1.05645
Dipole moment mu (Debye): 1.8798
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1220.465
Zero-point vibrational energy (Hartree): 0.17089
Internal energy at 0 K (Hartree): -365.964089
Internal energy at 298.15 K (Hartree): -365.955412
Enthalpy at 298.15 K (Hartree): -365.954468
Free energy at 298.15 K (Hartree): -365.997044
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -1947.191174941
Atomization energy at 298.15 K (kcal/mol): -1959.5223543001
Atomization enthalpy at 298.15 K (kcal/mol): -1970.784258323
Atomization free energy at 298.15 K (kcal/mol): -1811.878271726