Molecule SMILES: O=CC1C2CC(C#C)N12
Rotational constants A, B, C (GHz): 2.20223, 1.87543, 1.33894
Dipole moment mu (Debye): 0.8907
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 984.955
Zero-point vibrational energy (Hartree): 0.122575
Internal energy at 0 K (Hartree): -400.661122
Internal energy at 298.15 K (Hartree): -400.652903
Enthalpy at 298.15 K (Hartree): -400.651959
Free energy at 298.15 K (Hartree): -400.69406
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1621.086042803
Atomization energy at 298.15 K (kcal/mol): -1630.1497827991
Atomization enthalpy at 298.15 K (kcal/mol): -1639.039702802
Atomization free energy at 298.15 K (kcal/mol): -1512.248371807