Molecule SMILES: OC1CC1OCCC#C
Rotational constants A, B, C (GHz): 4.5618, 0.67855, 0.63718
Dipole moment mu (Debye): 1.416
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1750.8442
Zero-point vibrational energy (Hartree): 0.15614
Internal energy at 0 K (Hartree): -422.95596
Internal energy at 298.15 K (Hartree): -422.946073
Enthalpy at 298.15 K (Hartree): -422.945128
Free energy at 298.15 K (Hartree): -422.991773
Heat capacity at 298.15 K (cal/mol K): 35.861
Atomization energy at 0 K (kcal/mol): -1817.6852400121
Atomization energy at 298.15 K (kcal/mol): -1828.3679532281
Atomization enthalpy at 298.15 K (kcal/mol): -1839.036233737
Atomization free energy at 298.15 K (kcal/mol): -1690.64729798