Molecule SMILES: CC#CC1CCOC1=O
Rotational constants A, B, C (GHz): 2.70414, 1.06616, 0.904
Dipole moment mu (Debye): 4.3078
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1353.1764
Zero-point vibrational energy (Hartree): 0.135805
Internal energy at 0 K (Hartree): -421.849554
Internal energy at 298.15 K (Hartree): -421.840528
Enthalpy at 298.15 K (Hartree): -421.839583
Free energy at 298.15 K (Hartree): -421.885219
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1751.2571372721
Atomization energy at 298.15 K (kcal/mol): -1760.7030302491
Atomization enthalpy at 298.15 K (kcal/mol): -1770.185318748
Atomization free energy at 298.15 K (kcal/mol): -1637.4972856801