Molecule SMILES: CC(C)(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.70875, 1.6201, 1.55048
Dipole moment mu (Debye): 3.4716
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 941.7793
Zero-point vibrational energy (Hartree): 0.139197
Internal energy at 0 K (Hartree): -401.049564
Internal energy at 298.15 K (Hartree): -401.04005
Enthalpy at 298.15 K (Hartree): -401.039106
Free energy at 298.15 K (Hartree): -401.083991
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -1631.666472052
Atomization energy at 298.15 K (kcal/mol): -1640.804885619
Atomization enthalpy at 298.15 K (kcal/mol): -1650.288429136
Atomization free energy at 298.15 K (kcal/mol): -1519.2632949181