Molecule SMILES: OCC1CC1OCC#C
Rotational constants A, B, C (GHz): 3.04764, 0.94873, 0.85439
Dipole moment mu (Debye): 2.6691
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1407.7802
Zero-point vibrational energy (Hartree): 0.156946
Internal energy at 0 K (Hartree): -422.952547
Internal energy at 298.15 K (Hartree): -422.942822
Enthalpy at 298.15 K (Hartree): -422.941878
Free energy at 298.15 K (Hartree): -422.988204
Heat capacity at 298.15 K (cal/mol K): 35.422
Atomization energy at 0 K (kcal/mol): -1815.543551795
Atomization energy at 298.15 K (kcal/mol): -1826.327921469
Atomization enthalpy at 298.15 K (kcal/mol): -1836.996829487
Atomization free energy at 298.15 K (kcal/mol): -1688.4077183591