Molecule SMILES: C#CCC1(CC1)CC=O
Rotational constants A, B, C (GHz): 1.76431, 1.40527, 0.90517
Dipole moment mu (Debye): 2.8815
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1324.7421
Zero-point vibrational energy (Hartree): 0.155827
Internal energy at 0 K (Hartree): -385.851971
Internal energy at 298.15 K (Hartree): -385.842189
Enthalpy at 298.15 K (Hartree): -385.841244
Free energy at 298.15 K (Hartree): -385.88773
Heat capacity at 298.15 K (cal/mol K): 35.456
Atomization energy at 0 K (kcal/mol): -1889.107059374
Atomization energy at 298.15 K (kcal/mol): -1899.8562885441
Atomization enthalpy at 298.15 K (kcal/mol): -1910.524569053
Atomization free energy at 298.15 K (kcal/mol): -1762.291255528