Molecule SMILES: CC1(OC1CO)C(N)=O
Rotational constants A, B, C (GHz): 3.10294, 0.99924, 0.88056
Dipole moment mu (Debye): 2.0022
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1345.9451
Zero-point vibrational energy (Hartree): 0.145454
Internal energy at 0 K (Hartree): -476.236382
Internal energy at 298.15 K (Hartree): -476.226421
Enthalpy at 298.15 K (Hartree): -476.225477
Free energy at 298.15 K (Hartree): -476.271644
Heat capacity at 298.15 K (cal/mol K): 35.881
Atomization energy at 0 K (kcal/mol): -1708.3725447031
Atomization energy at 298.15 K (kcal/mol): -1718.1190144911
Atomization enthalpy at 298.15 K (kcal/mol): -1728.1949265041
Atomization free energy at 298.15 K (kcal/mol): -1587.110195507