Molecule SMILES: CCC1(CC(=O)O1)C#C
Rotational constants A, B, C (GHz): 2.4478, 1.31259, 1.03784
Dipole moment mu (Debye): 4.0535
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1197.8176
Zero-point vibrational energy (Hartree): 0.13333
Internal energy at 0 K (Hartree): -421.825853
Internal energy at 298.15 K (Hartree): -421.816837
Enthalpy at 298.15 K (Hartree): -421.815892
Free energy at 298.15 K (Hartree): -421.859678
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -1736.3845464631
Atomization energy at 298.15 K (kcal/mol): -1745.8367145301
Atomization enthalpy at 298.15 K (kcal/mol): -1755.3190030291
Atomization free energy at 298.15 K (kcal/mol): -1621.470078311