Molecule SMILES: CCC1N=COC1C=O
Rotational constants A, B, C (GHz): 2.40197, 1.41134, 1.02642
Dipole moment mu (Debye): 2.5474
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1193.336
Zero-point vibrational energy (Hartree): 0.146998
Internal energy at 0 K (Hartree): -439.105828
Internal energy at 298.15 K (Hartree): -439.096998
Enthalpy at 298.15 K (Hartree): -439.096054
Free energy at 298.15 K (Hartree): -439.140412
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1763.12458748
Atomization energy at 298.15 K (kcal/mol): -1773.581397456
Atomization enthalpy at 298.15 K (kcal/mol): -1783.657309469
Atomization free energy at 298.15 K (kcal/mol): -1641.692810854