Molecule SMILES: CCC1=CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.21038, 1.22645, 0.94899
Dipole moment mu (Debye): 2.5579
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1223.7708
Zero-point vibrational energy (Hartree): 0.124643
Internal energy at 0 K (Hartree): -437.956429
Internal energy at 298.15 K (Hartree): -437.948203
Enthalpy at 298.15 K (Hartree): -437.947259
Free energy at 298.15 K (Hartree): -437.989795
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1669.7179903031
Atomization energy at 298.15 K (kcal/mol): -1678.776710227
Atomization enthalpy at 298.15 K (kcal/mol): -1687.66663023
Atomization free energy at 298.15 K (kcal/mol): -1560.8928694871