Molecule SMILES: O=CC12CC1CC2C#C
Rotational constants A, B, C (GHz): 2.21222, 1.50923, 1.13678
Dipole moment mu (Debye): 3.1925
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1122.9055
Zero-point vibrational energy (Hartree): 0.134405
Internal energy at 0 K (Hartree): -384.641132
Internal energy at 298.15 K (Hartree): -384.632738
Enthalpy at 298.15 K (Hartree): -384.631794
Free energy at 298.15 K (Hartree): -384.67426
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1757.1463092371
Atomization energy at 298.15 K (kcal/mol): -1766.989415411
Atomization enthalpy at 298.15 K (kcal/mol): -1776.472331419
Atomization free energy at 298.15 K (kcal/mol): -1642.0504909841