Molecule SMILES: CC12CC=CC1(N2)C#C
Rotational constants A, B, C (GHz): 2.57838, 1.62897, 1.20742
Dipole moment mu (Debye): 1.909
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1072.5801
Zero-point vibrational energy (Hartree): 0.146833
Internal energy at 0 K (Hartree): -364.769785
Internal energy at 298.15 K (Hartree): -364.761413
Enthalpy at 298.15 K (Hartree): -364.760469
Free energy at 298.15 K (Hartree): -364.802216
Heat capacity at 298.15 K (cal/mol K): 32.994
Atomization energy at 0 K (kcal/mol): -1825.6062861191
Atomization energy at 298.15 K (kcal/mol): -1836.3517502351
Atomization enthalpy at 298.15 K (kcal/mol): -1846.427662248
Atomization free energy at 298.15 K (kcal/mol): -1703.3355299601