Molecule SMILES: CC(=O)C#CCOC=O
Rotational constants A, B, C (GHz): 4.00877, 0.6065, 0.54073
Dipole moment mu (Debye): 5.7306
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1939.5163
Zero-point vibrational energy (Hartree): 0.10849
Internal energy at 0 K (Hartree): -457.764125
Internal energy at 298.15 K (Hartree): -457.754048
Enthalpy at 298.15 K (Hartree): -457.753104
Free energy at 298.15 K (Hartree): -457.802292
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1561.3164380621
Atomization energy at 298.15 K (kcal/mol): -1568.325086083
Atomization enthalpy at 298.15 K (kcal/mol): -1576.622010081
Atomization free energy at 298.15 K (kcal/mol): -1462.2415520881