Molecule SMILES: NC(=O)C1C2C3OC1C23
Rotational constants A, B, C (GHz): 3.72993, 1.4024, 1.22948
Dipole moment mu (Debye): 3.5189
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1005.5971
Zero-point vibrational energy (Hartree): 0.12549
Internal energy at 0 K (Hartree): -437.845573
Internal energy at 298.15 K (Hartree): -437.838407
Enthalpy at 298.15 K (Hartree): -437.837462
Free energy at 298.15 K (Hartree): -437.877753
Heat capacity at 298.15 K (cal/mol K): 28.176
Atomization energy at 0 K (kcal/mol): -1600.154852599
Atomization energy at 298.15 K (kcal/mol): -1609.878732063
Atomization enthalpy at 298.15 K (kcal/mol): -1618.768024557
Atomization free energy at 298.15 K (kcal/mol): -1490.585506109