Molecule SMILES: OCC1CC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.67104, 0.86475, 0.82248
Dipole moment mu (Debye): 2.0856
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1425.2127
Zero-point vibrational energy (Hartree): 0.133262
Internal energy at 0 K (Hartree): -421.783354
Internal energy at 298.15 K (Hartree): -421.773722
Enthalpy at 298.15 K (Hartree): -421.772778
Free energy at 298.15 K (Hartree): -421.818726
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1709.716041472
Atomization energy at 298.15 K (kcal/mol): -1718.7816639951
Atomization enthalpy at 298.15 K (kcal/mol): -1728.264580003
Atomization free energy at 298.15 K (kcal/mol): -1595.7723297431