Molecule SMILES: CC1OC1(CO)C(N)=O
Rotational constants A, B, C (GHz): 2.08157, 1.53699, 1.01743
Dipole moment mu (Debye): 2.5347
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1195.1166
Zero-point vibrational energy (Hartree): 0.14624
Internal energy at 0 K (Hartree): -476.234893
Internal energy at 298.15 K (Hartree): -476.225337
Enthalpy at 298.15 K (Hartree): -476.224393
Free energy at 298.15 K (Hartree): -476.269386
Heat capacity at 298.15 K (cal/mol K): 35.147
Atomization energy at 0 K (kcal/mol): -1707.4381838021
Atomization energy at 298.15 K (kcal/mol): -1717.4387947351
Atomization enthalpy at 298.15 K (kcal/mol): -1727.5147067481
Atomization free energy at 298.15 K (kcal/mol): -1585.693280185