Molecule SMILES: CC(=O)C1NC1C(N)=O
Rotational constants A, B, C (GHz): 2.50264, 1.17413, 1.11995
Dipole moment mu (Debye): 4.4693
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1190.3714
Zero-point vibrational energy (Hartree): 0.134302
Internal energy at 0 K (Hartree): -455.166588
Internal energy at 298.15 K (Hartree): -455.157057
Enthalpy at 298.15 K (Hartree): -455.156113
Free energy at 298.15 K (Hartree): -455.202092
Heat capacity at 298.15 K (cal/mol K): 34.014
Atomization energy at 0 K (kcal/mol): -1652.6478629761
Atomization energy at 298.15 K (kcal/mol): -1661.77560889
Atomization enthalpy at 298.15 K (kcal/mol): -1671.258524898
Atomization free energy at 298.15 K (kcal/mol): -1538.1707685971