Molecule SMILES: CC(C)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.38453, 1.16778, 1.04268
Dipole moment mu (Debye): 5.5235
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1161.8839
Zero-point vibrational energy (Hartree): 0.140158
Internal energy at 0 K (Hartree): -401.057491
Internal energy at 298.15 K (Hartree): -401.048233
Enthalpy at 298.15 K (Hartree): -401.047288
Free energy at 298.15 K (Hartree): -401.092429
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1636.6407358951
Atomization energy at 298.15 K (kcal/mol): -1645.939791766
Atomization enthalpy at 298.15 K (kcal/mol): -1655.422707774
Atomization free energy at 298.15 K (kcal/mol): -1524.55821586