Molecule SMILES: COC(=O)C#C
Rotational constants A, B, C (GHz): 9.60396, 2.43366, 1.96569
Dipole moment mu (Debye): 1.7556
Isotropic polarizability alpha (Bohr^3): 46.66
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 595.6777
Zero-point vibrational energy (Hartree): 0.071026
Internal energy at 0 K (Hartree): -305.155985
Internal energy at 298.15 K (Hartree): -305.149492
Enthalpy at 298.15 K (Hartree): -305.148548
Free energy at 298.15 K (Hartree): -305.186165
Heat capacity at 298.15 K (cal/mol K): 21.393
Atomization energy at 0 K (kcal/mol): -1028.265740323
Atomization energy at 298.15 K (kcal/mol): -1033.079361862
Atomization enthalpy at 298.15 K (kcal/mol): -1038.413188362
Atomization free energy at 298.15 K (kcal/mol): -965.187280625