Molecule SMILES: OC1COCC(=C1)C#C
Rotational constants A, B, C (GHz): 3.00397, 1.16778, 0.8794
Dipole moment mu (Debye): 1.5002
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1278.5414
Zero-point vibrational energy (Hartree): 0.135089
Internal energy at 0 K (Hartree): -421.791509
Internal energy at 298.15 K (Hartree): -421.782839
Enthalpy at 298.15 K (Hartree): -421.781895
Free energy at 298.15 K (Hartree): -421.824772
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1714.8333773671
Atomization energy at 298.15 K (kcal/mol): -1724.5026635481
Atomization enthalpy at 298.15 K (kcal/mol): -1733.985579556
Atomization free energy at 298.15 K (kcal/mol): -1599.566249157