Molecule SMILES: CCC1CC(C=O)=CN1
Rotational constants A, B, C (GHz): 3.98908, 0.88255, 0.79467
Dipole moment mu (Debye): 5.5344
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1486.0204
Zero-point vibrational energy (Hartree): 0.171408
Internal energy at 0 K (Hartree): -403.184308
Internal energy at 298.15 K (Hartree): -403.175151
Enthalpy at 298.15 K (Hartree): -403.174206
Free energy at 298.15 K (Hartree): -403.21865
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1948.7047266491
Atomization energy at 298.15 K (kcal/mol): -1960.7340741791
Atomization enthalpy at 298.15 K (kcal/mol): -1971.995350693
Atomization free energy at 298.15 K (kcal/mol): -1814.0061547451