Molecule SMILES: CC12CN1C(CO)C2=O
Rotational constants A, B, C (GHz): 2.91219, 1.23711, 0.97407
Dipole moment mu (Debye): 2.7641
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1228.8163
Zero-point vibrational energy (Hartree): 0.146065
Internal energy at 0 K (Hartree): -439.054366
Internal energy at 298.15 K (Hartree): -439.045268
Enthalpy at 298.15 K (Hartree): -439.044324
Free energy at 298.15 K (Hartree): -439.088491
Heat capacity at 298.15 K (cal/mol K): 33.16
Atomization energy at 0 K (kcal/mol): -1730.8317193221
Atomization energy at 298.15 K (kcal/mol): -1741.1203568861
Atomization enthalpy at 298.15 K (kcal/mol): -1751.196268899
Atomization free energy at 298.15 K (kcal/mol): -1609.111916065