Molecule SMILES: CCC1C(CO)OC1=N
Rotational constants A, B, C (GHz): 2.51365, 1.13324, 0.85258
Dipole moment mu (Debye): 1.21
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1388.9562
Zero-point vibrational energy (Hartree): 0.170337
Internal energy at 0 K (Hartree): -440.286223
Internal energy at 298.15 K (Hartree): -440.276602
Enthalpy at 298.15 K (Hartree): -440.275658
Free energy at 298.15 K (Hartree): -440.321206
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -1875.9814536211
Atomization energy at 298.15 K (kcal/mol): -1887.7190094661
Atomization enthalpy at 298.15 K (kcal/mol): -1898.9809134891
Atomization free energy at 298.15 K (kcal/mol): -1741.4290913141