Molecule SMILES: CC(=O)C1C2CN1C2
Rotational constants A, B, C (GHz): 4.34606, 1.63978, 1.45797
Dipole moment mu (Debye): 1.6989
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 908.0073
Zero-point vibrational energy (Hartree): 0.14197
Internal energy at 0 K (Hartree): -363.794688
Internal energy at 298.15 K (Hartree): -363.787243
Enthalpy at 298.15 K (Hartree): -363.786299
Free energy at 298.15 K (Hartree): -363.827123
Heat capacity at 298.15 K (cal/mol K): 27.493
Atomization energy at 0 K (kcal/mol): -1608.4053409311
Atomization energy at 298.15 K (kcal/mol): -1618.842698128
Atomization enthalpy at 298.15 K (kcal/mol): -1628.326241645
Atomization free energy at 298.15 K (kcal/mol): -1495.008189541