Molecule SMILES: CC(CCOC=O)C#C
Rotational constants A, B, C (GHz): 4.06101, 0.60244, 0.55919
Dipole moment mu (Debye): 3.9676
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1932.5263
Zero-point vibrational energy (Hartree): 0.155905
Internal energy at 0 K (Hartree): -423.016309
Internal energy at 298.15 K (Hartree): -423.005863
Enthalpy at 298.15 K (Hartree): -423.004919
Free energy at 298.15 K (Hartree): -423.053379
Heat capacity at 298.15 K (cal/mol K): 36.23
Atomization energy at 0 K (kcal/mol): -1855.554780653
Atomization energy at 298.15 K (kcal/mol): -1865.886716338
Atomization enthalpy at 298.15 K (kcal/mol): -1876.555624356
Atomization free energy at 298.15 K (kcal/mol): -1729.305617434