Molecule SMILES: CC(=O)N1C2C3CC1C23
Rotational constants A, B, C (GHz): 3.45367, 1.43251, 1.25119
Dipole moment mu (Debye): 3.7023
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1045.7858
Zero-point vibrational energy (Hartree): 0.147642
Internal energy at 0 K (Hartree): -401.914136
Internal energy at 298.15 K (Hartree): -401.906296
Enthalpy at 298.15 K (Hartree): -401.905352
Free energy at 298.15 K (Hartree): -401.947011
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1779.511985015
Atomization energy at 298.15 K (kcal/mol): -1790.59065641
Atomization enthalpy at 298.15 K (kcal/mol): -1800.666568423
Atomization free energy at 298.15 K (kcal/mol): -1657.26381918