Molecule SMILES: CC#CC(=O)CCOC
Rotational constants A, B, C (GHz): 4.99952, 0.54394, 0.49663
Dipole moment mu (Debye): 2.5153
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 2212.0486
Zero-point vibrational energy (Hartree): 0.154926
Internal energy at 0 K (Hartree): -423.009038
Internal energy at 298.15 K (Hartree): -422.997753
Enthalpy at 298.15 K (Hartree): -422.996809
Free energy at 298.15 K (Hartree): -423.048673
Heat capacity at 298.15 K (cal/mol K): 36.682
Atomization energy at 0 K (kcal/mol): -1850.992162714
Atomization energy at 298.15 K (kcal/mol): -1860.7976183481
Atomization enthalpy at 298.15 K (kcal/mol): -1871.466526366
Atomization free energy at 298.15 K (kcal/mol): -1726.3525600801