Molecule SMILES: CC12CN(C=O)C1CO2
Rotational constants A, B, C (GHz): 3.39741, 1.19223, 1.02556
Dipole moment mu (Debye): 3.8812
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1190.2177
Zero-point vibrational energy (Hartree): 0.146851
Internal energy at 0 K (Hartree): -439.074977
Internal energy at 298.15 K (Hartree): -439.066476
Enthalpy at 298.15 K (Hartree): -439.065532
Free energy at 298.15 K (Hartree): -439.109052
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1743.765307321
Atomization energy at 298.15 K (kcal/mol): -1754.4285677581
Atomization enthalpy at 298.15 K (kcal/mol): -1764.504479771
Atomization free energy at 298.15 K (kcal/mol): -1622.014128614