Molecule SMILES: CN(C)C(CO)C(C)=O
Rotational constants A, B, C (GHz): 1.84252, 1.39433, 0.96951
Dipole moment mu (Debye): 3.3009
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1332.4837
Zero-point vibrational energy (Hartree): 0.19099
Internal energy at 0 K (Hartree): -441.483152
Internal energy at 298.15 K (Hartree): -441.472115
Enthalpy at 298.15 K (Hartree): -441.471171
Free energy at 298.15 K (Hartree): -441.519508
Heat capacity at 298.15 K (cal/mol K): 39.402
Atomization energy at 0 K (kcal/mol): -1999.2135535681
Atomization energy at 298.15 K (kcal/mol): -2011.839662157
Atomization enthalpy at 298.15 K (kcal/mol): -2024.28755819
Atomization free energy at 298.15 K (kcal/mol): -1852.151799346