Molecule SMILES: CC(=N)OCCC=O
Rotational constants A, B, C (GHz): 7.16369, 0.75175, 0.69889
Dipole moment mu (Debye): 1.5148
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1552.3414
Zero-point vibrational energy (Hartree): 0.139359
Internal energy at 0 K (Hartree): -401.015206
Internal energy at 298.15 K (Hartree): -401.00587
Enthalpy at 298.15 K (Hartree): -401.004926
Free energy at 298.15 K (Hartree): -401.050744
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1610.10651783
Atomization energy at 298.15 K (kcal/mol): -1619.356627999
Atomization enthalpy at 298.15 K (kcal/mol): -1628.840171516
Atomization free energy at 298.15 K (kcal/mol): -1498.400503195