Molecule SMILES: CC1(OC1CCO)C#C
Rotational constants A, B, C (GHz): 4.21753, 0.73911, 0.69123
Dipole moment mu (Debye): 0.8956
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1647.1008
Zero-point vibrational energy (Hartree): 0.155182
Internal energy at 0 K (Hartree): -422.968131
Internal energy at 298.15 K (Hartree): -422.957712
Enthalpy at 298.15 K (Hartree): -422.956768
Free energy at 298.15 K (Hartree): -423.004031
Heat capacity at 298.15 K (cal/mol K): 37.211
Atomization energy at 0 K (kcal/mol): -1825.3226520511
Atomization energy at 298.15 K (kcal/mol): -1835.6715304791
Atomization enthalpy at 298.15 K (kcal/mol): -1846.340438497
Atomization free energy at 298.15 K (kcal/mol): -1698.339303302