Molecule SMILES: CC(=O)C12CN3C1CC23
Rotational constants A, B, C (GHz): 3.10007, 1.53692, 1.18952
Dipole moment mu (Debye): 1.9209
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1060.9858
Zero-point vibrational energy (Hartree): 0.146691
Internal energy at 0 K (Hartree): -401.865724
Internal energy at 298.15 K (Hartree): -401.857677
Enthalpy at 298.15 K (Hartree): -401.856732
Free energy at 298.15 K (Hartree): -401.8996
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1749.1330193071
Atomization energy at 298.15 K (kcal/mol): -1760.081796339
Atomization enthalpy at 298.15 K (kcal/mol): -1770.157080843
Atomization free energy at 298.15 K (kcal/mol): -1627.512989981