Molecule SMILES: CCC(O)C1NC1(C)C
Rotational constants A, B, C (GHz): 3.14072, 0.86228, 0.81018
Dipole moment mu (Debye): 2.2374
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1599.2255
Zero-point vibrational energy (Hartree): 0.214611
Internal energy at 0 K (Hartree): -405.536024
Internal energy at 298.15 K (Hartree): -405.524711
Enthalpy at 298.15 K (Hartree): -405.523766
Free energy at 298.15 K (Hartree): -405.572797
Heat capacity at 298.15 K (cal/mol K): 41.279
Atomization energy at 0 K (kcal/mol): -2168.7244422651
Atomization energy at 298.15 K (kcal/mol): -2182.955091367
Atomization enthalpy at 298.15 K (kcal/mol): -2196.5883519011
Atomization free energy at 298.15 K (kcal/mol): -2008.809421196