Molecule SMILES: CC1NC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.83914, 1.98684, 1.30543
Dipole moment mu (Debye): 3.3213
Isotropic polarizability alpha (Bohr^3): 63.09
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 915.8288
Zero-point vibrational energy (Hartree): 0.117399
Internal energy at 0 K (Hartree): -399.830535
Internal energy at 298.15 K (Hartree): -399.822444
Enthalpy at 298.15 K (Hartree): -399.8215
Free energy at 298.15 K (Hartree): -399.863781
Heat capacity at 298.15 K (cal/mol K): 28.365
Atomization energy at 0 K (kcal/mol): -1494.566423205
Atomization energy at 298.15 K (kcal/mol): -1502.820676591
Atomization enthalpy at 298.15 K (kcal/mol): -1511.118228098
Atomization free energy at 298.15 K (kcal/mol): -1394.793119714