Molecule SMILES: O=CC1(C#C)C2CC1C2
Rotational constants A, B, C (GHz): 2.15742, 1.94281, 1.18468
Dipole moment mu (Debye): 2.3301
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1044.9399
Zero-point vibrational energy (Hartree): 0.134701
Internal energy at 0 K (Hartree): -384.605712
Internal energy at 298.15 K (Hartree): -384.597711
Enthalpy at 298.15 K (Hartree): -384.596766
Free energy at 298.15 K (Hartree): -384.638221
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1734.919940457
Atomization energy at 298.15 K (kcal/mol): -1745.009657668
Atomization enthalpy at 298.15 K (kcal/mol): -1754.491946167
Atomization free energy at 298.15 K (kcal/mol): -1619.435694133