Molecule SMILES: CN(CC1CO1)C(C)=O
Rotational constants A, B, C (GHz): 3.42387, 0.93962, 0.80113
Dipole moment mu (Debye): 2.0986
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1463.9469
Zero-point vibrational energy (Hartree): 0.168969
Internal energy at 0 K (Hartree): -440.290412
Internal energy at 298.15 K (Hartree): -440.280226
Enthalpy at 298.15 K (Hartree): -440.279282
Free energy at 298.15 K (Hartree): -440.327055
Heat capacity at 298.15 K (cal/mol K): 35.454
Atomization energy at 0 K (kcal/mol): -1878.610088822
Atomization energy at 298.15 K (kcal/mol): -1889.9931020821
Atomization enthalpy at 298.15 K (kcal/mol): -1901.255006105
Atomization free energy at 298.15 K (kcal/mol): -1745.099391455