Molecule SMILES: CCC1=NC(C)C(=O)O1
Rotational constants A, B, C (GHz): 3.22116, 1.14294, 0.89033
Dipole moment mu (Debye): 2.3391
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1322.8956
Zero-point vibrational energy (Hartree): 0.146763
Internal energy at 0 K (Hartree): -439.156855
Internal energy at 298.15 K (Hartree): -439.147817
Enthalpy at 298.15 K (Hartree): -439.146872
Free energy at 298.15 K (Hartree): -439.191086
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1795.1444892231
Atomization energy at 298.15 K (kcal/mol): -1805.470777327
Atomization enthalpy at 298.15 K (kcal/mol): -1815.546061831
Atomization free energy at 298.15 K (kcal/mol): -1673.49120192