Molecule SMILES: CCC1OC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.69554, 1.08301, 0.86587
Dipole moment mu (Debye): 2.717
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1364.9308
Zero-point vibrational energy (Hartree): 0.1315
Internal energy at 0 K (Hartree): -421.778572
Internal energy at 298.15 K (Hartree): -421.768831
Enthalpy at 298.15 K (Hartree): -421.767886
Free energy at 298.15 K (Hartree): -421.813715
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -1706.7152934341
Atomization energy at 298.15 K (kcal/mol): -1715.712517476
Atomization enthalpy at 298.15 K (kcal/mol): -1725.194805975
Atomization free energy at 298.15 K (kcal/mol): -1592.627882144