Molecule SMILES: OC12CN3C1C2(O)C3=O
Rotational constants A, B, C (GHz): 2.72353, 1.84531, 1.33511
Dipole moment mu (Debye): 4.8572
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 917.8574
Zero-point vibrational energy (Hartree): 0.099616
Internal energy at 0 K (Hartree): -473.754095
Internal energy at 298.15 K (Hartree): -473.746633
Enthalpy at 298.15 K (Hartree): -473.745689
Free energy at 298.15 K (Hartree): -473.785724
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1406.4183514481
Atomization energy at 298.15 K (kcal/mol): -1414.178755251
Atomization enthalpy at 298.15 K (kcal/mol): -1421.8826832441
Atomization free energy at 298.15 K (kcal/mol): -1309.618185599