Molecule SMILES: CCC1N=COC1CO
Rotational constants A, B, C (GHz): 2.62224, 1.18597, 0.87888
Dipole moment mu (Debye): 0.2616
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1344.9908
Zero-point vibrational energy (Hartree): 0.171402
Internal energy at 0 K (Hartree): -440.299007
Internal energy at 298.15 K (Hartree): -440.289745
Enthalpy at 298.15 K (Hartree): -440.288801
Free energy at 298.15 K (Hartree): -440.333804
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1884.0035286771
Atomization energy at 298.15 K (kcal/mol): -1895.966360253
Atomization enthalpy at 298.15 K (kcal/mol): -1907.228264276
Atomization free energy at 298.15 K (kcal/mol): -1749.334449696