Molecule SMILES: CC(=O)C1C2C3CN2C13
Rotational constants A, B, C (GHz): 4.52637, 1.17251, 1.07055
Dipole moment mu (Debye): 1.3475
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1160.8954
Zero-point vibrational energy (Hartree): 0.14685
Internal energy at 0 K (Hartree): -401.863017
Internal energy at 298.15 K (Hartree): -401.855122
Enthalpy at 298.15 K (Hartree): -401.854178
Free energy at 298.15 K (Hartree): -401.89631
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1747.4343524441
Atomization energy at 298.15 K (kcal/mol): -1758.478510844
Atomization enthalpy at 298.15 K (kcal/mol): -1768.554422857
Atomization free energy at 298.15 K (kcal/mol): -1625.4484853711