Molecule SMILES: CN=C1OCCC1C=O
Rotational constants A, B, C (GHz): 2.5904, 1.31623, 1.00584
Dipole moment mu (Debye): 1.9426
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1218.2306
Zero-point vibrational energy (Hartree): 0.147048
Internal energy at 0 K (Hartree): -439.113364
Internal energy at 298.15 K (Hartree): -439.104232
Enthalpy at 298.15 K (Hartree): -439.103288
Free energy at 298.15 K (Hartree): -439.148653
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1767.853495304
Atomization energy at 298.15 K (kcal/mol): -1778.120797562
Atomization enthalpy at 298.15 K (kcal/mol): -1788.196709575
Atomization free energy at 298.15 K (kcal/mol): -1646.864112523