Molecule SMILES: C1CN1C(=O)C=O
Rotational constants A, B, C (GHz): 4.18717, 2.57822, 1.66693
Dipole moment mu (Debye): 2.2315
Isotropic polarizability alpha (Bohr^3): 53.02
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 701.1049
Zero-point vibrational energy (Hartree): 0.088937
Internal energy at 0 K (Hartree): -360.50716
Internal energy at 298.15 K (Hartree): -360.50036
Enthalpy at 298.15 K (Hartree): -360.499416
Free energy at 298.15 K (Hartree): -360.538352
Heat capacity at 298.15 K (cal/mol K): 22.945
Atomization energy at 0 K (kcal/mol): -1195.836371192
Atomization energy at 298.15 K (kcal/mol): -1202.234452956
Atomization enthalpy at 298.15 K (kcal/mol): -1208.753643957
Atomization free energy at 298.15 K (kcal/mol): -1117.272244392