Molecule SMILES: CC(O)C1OC1C(N)=O
Rotational constants A, B, C (GHz): 2.7531, 1.16945, 0.92849
Dipole moment mu (Debye): 5.2064
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1275.0114
Zero-point vibrational energy (Hartree): 0.145875
Internal energy at 0 K (Hartree): -476.227739
Internal energy at 298.15 K (Hartree): -476.218184
Enthalpy at 298.15 K (Hartree): -476.21724
Free energy at 298.15 K (Hartree): -476.262487
Heat capacity at 298.15 K (cal/mol K): 35.042
Atomization energy at 0 K (kcal/mol): -1702.9489844161
Atomization energy at 298.15 K (kcal/mol): -1712.9502228581
Atomization enthalpy at 298.15 K (kcal/mol): -1723.0261348711
Atomization free energy at 298.15 K (kcal/mol): -1581.364095594