Molecule SMILES: C#CCC1CCCO1
Rotational constants A, B, C (GHz): 5.35793, 1.19186, 1.0384
Dipole moment mu (Debye): 2.1939
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1141.7706
Zero-point vibrational energy (Hartree): 0.15355
Internal energy at 0 K (Hartree): -347.779207
Internal energy at 298.15 K (Hartree): -347.770983
Enthalpy at 298.15 K (Hartree): -347.770039
Free energy at 298.15 K (Hartree): -347.812993
Heat capacity at 298.15 K (cal/mol K): 29.924
Atomization energy at 0 K (kcal/mol): -1747.295045446
Atomization energy at 298.15 K (kcal/mol): -1758.1327533851
Atomization enthalpy at 298.15 K (kcal/mol): -1768.209292907
Atomization free energy at 298.15 K (kcal/mol): -1628.3682847481