Molecule SMILES: CC(=O)C1C2C3CC1N23
Rotational constants A, B, C (GHz): 3.54884, 1.31472, 1.26177
Dipole moment mu (Debye): 1.9202
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1068.6118
Zero-point vibrational energy (Hartree): 0.147618
Internal energy at 0 K (Hartree): -401.905881
Internal energy at 298.15 K (Hartree): -401.897902
Enthalpy at 298.15 K (Hartree): -401.896958
Free energy at 298.15 K (Hartree): -401.939803
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1774.3318982201
Atomization energy at 298.15 K (kcal/mol): -1785.323345864
Atomization enthalpy at 298.15 K (kcal/mol): -1795.399257877
Atomization free energy at 298.15 K (kcal/mol): -1652.740734308