Molecule SMILES: CC1C(O)C1(CO)C#C
Rotational constants A, B, C (GHz): 1.92747, 1.44744, 1.12349
Dipole moment mu (Debye): 3.5593
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1198.7724
Zero-point vibrational energy (Hartree): 0.156239
Internal energy at 0 K (Hartree): -422.967777
Internal energy at 298.15 K (Hartree): -422.957587
Enthalpy at 298.15 K (Hartree): -422.956643
Free energy at 298.15 K (Hartree): -423.002408
Heat capacity at 298.15 K (cal/mol K): 37.74
Atomization energy at 0 K (kcal/mol): -1825.1005138651
Atomization energy at 298.15 K (kcal/mol): -1835.593091854
Atomization enthalpy at 298.15 K (kcal/mol): -1846.261999872
Atomization free energy at 298.15 K (kcal/mol): -1697.320856195