Molecule SMILES: OCCC12CN1CC2=O
Rotational constants A, B, C (GHz): 3.068, 1.0612, 0.87006
Dipole moment mu (Debye): 1.3529
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1330.3126
Zero-point vibrational energy (Hartree): 0.146641
Internal energy at 0 K (Hartree): -439.051132
Internal energy at 298.15 K (Hartree): -439.04225
Enthalpy at 298.15 K (Hartree): -439.041305
Free energy at 298.15 K (Hartree): -439.085512
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -1728.802355216
Atomization energy at 298.15 K (kcal/mol): -1739.2265347241
Atomization enthalpy at 298.15 K (kcal/mol): -1749.301819228
Atomization free energy at 298.15 K (kcal/mol): -1607.2425667541