Molecule SMILES: CC1NC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.30295, 2.14165, 1.29937
Dipole moment mu (Debye): 2.3436
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 943.1638
Zero-point vibrational energy (Hartree): 0.116626
Internal energy at 0 K (Hartree): -399.796689
Internal energy at 298.15 K (Hartree): -399.78844
Enthalpy at 298.15 K (Hartree): -399.787495
Free energy at 298.15 K (Hartree): -399.829475
Heat capacity at 298.15 K (cal/mol K): 28.931
Atomization energy at 0 K (kcal/mol): -1473.327753591
Atomization energy at 298.15 K (kcal/mol): -1481.482860555
Atomization enthalpy at 298.15 K (kcal/mol): -1489.779784553
Atomization free energy at 298.15 K (kcal/mol): -1373.26579596