Molecule SMILES: CCC#CC1CCCO1
Rotational constants A, B, C (GHz): 3.67885, 0.71123, 0.69218
Dipole moment mu (Debye): 1.6166
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1776.4303
Zero-point vibrational energy (Hartree): 0.18267
Internal energy at 0 K (Hartree): -387.074775
Internal energy at 298.15 K (Hartree): -387.06495
Enthalpy at 298.15 K (Hartree): -387.064006
Free energy at 298.15 K (Hartree): -387.113328
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -2028.5759546961
Atomization energy at 298.15 K (kcal/mol): -2041.0753064671
Atomization enthalpy at 298.15 K (kcal/mol): -2052.930206495
Atomization free energy at 298.15 K (kcal/mol): -1890.1424492241