Molecule SMILES: CCCOC(=N)NC=O
Rotational constants A, B, C (GHz): 4.79226, 0.69855, 0.6374
Dipole moment mu (Debye): 3.9578
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1759.7545
Zero-point vibrational energy (Hartree): 0.158457
Internal energy at 0 K (Hartree): -456.389909
Internal energy at 298.15 K (Hartree): -456.37992
Enthalpy at 298.15 K (Hartree): -456.378976
Free energy at 298.15 K (Hartree): -456.426128
Heat capacity at 298.15 K (cal/mol K): 34.776
Atomization energy at 0 K (kcal/mol): -1792.441180451
Atomization energy at 298.15 K (kcal/mol): -1803.058632731
Atomization enthalpy at 298.15 K (kcal/mol): -1813.727540749
Atomization free energy at 298.15 K (kcal/mol): -1665.041793235