Molecule SMILES: CCC1OC1C(N)=O
Rotational constants A, B, C (GHz): 3.80727, 1.25824, 1.20329
Dipole moment mu (Debye): 2.5919
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1080.5228
Zero-point vibrational energy (Hartree): 0.141152
Internal energy at 0 K (Hartree): -401.01995
Internal energy at 298.15 K (Hartree): -401.011279
Enthalpy at 298.15 K (Hartree): -401.010335
Free energy at 298.15 K (Hartree): -401.053486
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1613.0834205261
Atomization energy at 298.15 K (kcal/mol): -1622.75082418
Atomization enthalpy at 298.15 K (kcal/mol): -1632.234367697
Atomization free energy at 298.15 K (kcal/mol): -1500.1211328731