Molecule SMILES: CC#CC1=CCN2CC12
Rotational constants A, B, C (GHz): 4.75716, 0.85252, 0.762
Dipole moment mu (Debye): 1.8352
Isotropic polarizability alpha (Bohr^3): 92.23
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1523.7499
Zero-point vibrational energy (Hartree): 0.147785
Internal energy at 0 K (Hartree): -364.774858
Internal energy at 298.15 K (Hartree): -364.766261
Enthalpy at 298.15 K (Hartree): -364.765317
Free energy at 298.15 K (Hartree): -364.809406
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1828.7896392761
Atomization energy at 298.15 K (kcal/mol): -1839.3939138671
Atomization enthalpy at 298.15 K (kcal/mol): -1849.46982588
Atomization free energy at 298.15 K (kcal/mol): -1707.8473196701