Molecule SMILES: CC(=O)C1NC1C1CO1
Rotational constants A, B, C (GHz): 2.88803, 1.01133, 0.92623
Dipole moment mu (Debye): 0.9711
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1322.8214
Zero-point vibrational energy (Hartree): 0.145795
Internal energy at 0 K (Hartree): -439.047331
Internal energy at 298.15 K (Hartree): -439.038202
Enthalpy at 298.15 K (Hartree): -439.037258
Free energy at 298.15 K (Hartree): -439.082458
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1726.417193507
Atomization energy at 298.15 K (kcal/mol): -1736.6863782921
Atomization enthalpy at 298.15 K (kcal/mol): -1746.762290305
Atomization free energy at 298.15 K (kcal/mol): -1605.326154268