Molecule SMILES: CC1(CNC=C1C=O)C
Rotational constants A, B, C (GHz): 2.31721, 1.54232, 1.16468
Dipole moment mu (Debye): 5.2233
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1133.7279
Zero-point vibrational energy (Hartree): 0.170759
Internal energy at 0 K (Hartree): -403.184471
Internal energy at 298.15 K (Hartree): -403.175299
Enthalpy at 298.15 K (Hartree): -403.174355
Free energy at 298.15 K (Hartree): -403.217975
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1948.807010616
Atomization energy at 298.15 K (kcal/mol): -1960.8269455111
Atomization enthalpy at 298.15 K (kcal/mol): -1972.088849534
Atomization free energy at 298.15 K (kcal/mol): -1813.5825861701