Molecule SMILES: C#CC1(CCC1)N2CC2
Rotational constants A, B, C (GHz): 2.42165, 1.48385, 1.17566
Dipole moment mu (Debye): 0.6484
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1148.6461
Zero-point vibrational energy (Hartree): 0.169941
Internal energy at 0 K (Hartree): -365.932931
Internal energy at 298.15 K (Hartree): -365.924079
Enthalpy at 298.15 K (Hartree): -365.923135
Free energy at 298.15 K (Hartree): -365.966377
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1927.6392495191
Atomization energy at 298.15 K (kcal/mol): -1939.8606148031
Atomization enthalpy at 298.15 K (kcal/mol): -1951.122518826
Atomization free energy at 298.15 K (kcal/mol): -1792.6344532231