Molecule SMILES: CCOC(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.21117, 1.13367, 0.8336
Dipole moment mu (Debye): 3.5592
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1413.5339
Zero-point vibrational energy (Hartree): 0.144156
Internal energy at 0 K (Hartree): -439.07463
Internal energy at 298.15 K (Hartree): -439.064069
Enthalpy at 298.15 K (Hartree): -439.063125
Free energy at 298.15 K (Hartree): -439.111415
Heat capacity at 298.15 K (cal/mol K): 36.985
Atomization energy at 0 K (kcal/mol): -1743.5475616981
Atomization energy at 298.15 K (kcal/mol): -1752.9181535951
Atomization enthalpy at 298.15 K (kcal/mol): -1762.994065608
Atomization free energy at 298.15 K (kcal/mol): -1623.4969323811