Molecule SMILES: CC12CN(CC1O2)C=O
Rotational constants A, B, C (GHz): 4.15789, 1.11389, 0.99303
Dipole moment mu (Debye): 4.6073
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1211.5971
Zero-point vibrational energy (Hartree): 0.147698
Internal energy at 0 K (Hartree): -439.108093
Internal energy at 298.15 K (Hartree): -439.099765
Enthalpy at 298.15 K (Hartree): -439.098821
Free energy at 298.15 K (Hartree): -439.141446
Heat capacity at 298.15 K (cal/mol K): 30.92
Atomization energy at 0 K (kcal/mol): -1764.545895365
Atomization energy at 298.15 K (kcal/mol): -1775.317714859
Atomization enthalpy at 298.15 K (kcal/mol): -1785.393626872
Atomization free energy at 298.15 K (kcal/mol): -1642.34165516