Molecule SMILES: CC(CO)C1NC1C=O
Rotational constants A, B, C (GHz): 2.27596, 1.03825, 0.77684
Dipole moment mu (Debye): 4.3934
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1475.6473
Zero-point vibrational energy (Hartree): 0.168822
Internal energy at 0 K (Hartree): -440.261059
Internal energy at 298.15 K (Hartree): -440.25092
Enthalpy at 298.15 K (Hartree): -440.249976
Free energy at 298.15 K (Hartree): -440.296983
Heat capacity at 298.15 K (cal/mol K): 36.184
Atomization energy at 0 K (kcal/mol): -1860.190817145
Atomization energy at 298.15 K (kcal/mol): -1871.603323328
Atomization enthalpy at 298.15 K (kcal/mol): -1882.865227351
Atomization free energy at 298.15 K (kcal/mol): -1726.228940807