Molecule SMILES: CC(=O)C12CN(C1)C2
Rotational constants A, B, C (GHz): 4.01901, 1.64543, 1.42946
Dipole moment mu (Debye): 2.2779
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 917.4407
Zero-point vibrational energy (Hartree): 0.14199
Internal energy at 0 K (Hartree): -363.797481
Internal energy at 298.15 K (Hartree): -363.789874
Enthalpy at 298.15 K (Hartree): -363.78893
Free energy at 298.15 K (Hartree): -363.830458
Heat capacity at 298.15 K (cal/mol K): 27.827
Atomization energy at 0 K (kcal/mol): -1610.1579735681
Atomization energy at 298.15 K (kcal/mol): -1620.493674307
Atomization enthalpy at 298.15 K (kcal/mol): -1629.977217824
Atomization free energy at 298.15 K (kcal/mol): -1497.100932056