Molecule SMILES: OCC1(CN=CN1)C=O
Rotational constants A, B, C (GHz): 2.78765, 1.37083, 1.17295
Dipole moment mu (Debye): 0.6443
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1079.7232
Zero-point vibrational energy (Hartree): 0.136588
Internal energy at 0 K (Hartree): -455.157929
Internal energy at 298.15 K (Hartree): -455.149576
Enthalpy at 298.15 K (Hartree): -455.148632
Free energy at 298.15 K (Hartree): -455.191089
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1647.2142625451
Atomization energy at 298.15 K (kcal/mol): -1657.081214061
Atomization enthalpy at 298.15 K (kcal/mol): -1666.564130069
Atomization free energy at 298.15 K (kcal/mol): -1531.26628707