Molecule SMILES: CC1(CC1C=O)C#C
Rotational constants A, B, C (GHz): 3.67418, 1.27737, 1.18804
Dipole moment mu (Debye): 2.9349
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1059.436
Zero-point vibrational energy (Hartree): 0.127504
Internal energy at 0 K (Hartree): -346.570795
Internal energy at 298.15 K (Hartree): -346.562274
Enthalpy at 298.15 K (Hartree): -346.56133
Free energy at 298.15 K (Hartree): -346.603652
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1616.857259652
Atomization energy at 298.15 K (kcal/mol): -1625.7314919301
Atomization enthalpy at 298.15 K (kcal/mol): -1634.622039442
Atomization free energy at 298.15 K (kcal/mol): -1510.7185048651