Molecule SMILES: CC(=NO)C(O)CC#C
Rotational constants A, B, C (GHz): 3.45814, 0.8521, 0.72399
Dipole moment mu (Debye): 1.5327
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1536.4601
Zero-point vibrational energy (Hartree): 0.143106
Internal energy at 0 K (Hartree): -439.008658
Internal energy at 298.15 K (Hartree): -438.998
Enthalpy at 298.15 K (Hartree): -438.997056
Free energy at 298.15 K (Hartree): -439.045098
Heat capacity at 298.15 K (cal/mol K): 37.887
Atomization energy at 0 K (kcal/mol): -1702.1495379501
Atomization energy at 298.15 K (kcal/mol): -1711.459261474
Atomization enthalpy at 298.15 K (kcal/mol): -1721.535173487
Atomization free energy at 298.15 K (kcal/mol): -1581.882418028