Molecule SMILES: COCC12CN1C(=O)C2
Rotational constants A, B, C (GHz): 2.83609, 1.23549, 1.07655
Dipole moment mu (Debye): 3.3836
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1179.3006
Zero-point vibrational energy (Hartree): 0.146309
Internal energy at 0 K (Hartree): -439.052371
Internal energy at 298.15 K (Hartree): -439.043596
Enthalpy at 298.15 K (Hartree): -439.042651
Free energy at 298.15 K (Hartree): -439.086425
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1729.579838867
Atomization energy at 298.15 K (kcal/mol): -1740.071161838
Atomization enthalpy at 298.15 K (kcal/mol): -1750.146446342
Atomization free energy at 298.15 K (kcal/mol): -1607.815482471