Molecule SMILES: CCOCC#CC(=O)N
Rotational constants A, B, C (GHz): 5.52356, 0.4962, 0.45924
Dipole moment mu (Debye): 4.786
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 2334.0029
Zero-point vibrational energy (Hartree): 0.144368
Internal energy at 0 K (Hartree): -439.076494
Internal energy at 298.15 K (Hartree): -439.065426
Enthalpy at 298.15 K (Hartree): -439.064481
Free energy at 298.15 K (Hartree): -439.115372
Heat capacity at 298.15 K (cal/mol K): 36.466
Atomization energy at 0 K (kcal/mol): -1744.7172384741
Atomization energy at 298.15 K (kcal/mol): -1753.769683308
Atomization enthalpy at 298.15 K (kcal/mol): -1763.844967812
Atomization free energy at 298.15 K (kcal/mol): -1625.9799854941