Molecule SMILES: CC(=O)C1NC1(C)C=O
Rotational constants A, B, C (GHz): 2.84488, 1.11584, 0.95761
Dipole moment mu (Debye): 2.5803
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1279.8223
Zero-point vibrational energy (Hartree): 0.144368
Internal energy at 0 K (Hartree): -439.094319
Internal energy at 298.15 K (Hartree): -439.084541
Enthalpy at 298.15 K (Hartree): -439.083597
Free energy at 298.15 K (Hartree): -439.129352
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -1755.902586399
Atomization energy at 298.15 K (kcal/mol): -1765.7645178431
Atomization enthalpy at 298.15 K (kcal/mol): -1775.840429856
Atomization free energy at 298.15 K (kcal/mol): -1634.752561314