Molecule SMILES: CN1CCCC=CC1=O
Rotational constants A, B, C (GHz): 2.4983, 1.54834, 1.02096
Dipole moment mu (Debye): 4.2227
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1191.7436
Zero-point vibrational energy (Hartree): 0.172849
Internal energy at 0 K (Hartree): -403.190969
Internal energy at 298.15 K (Hartree): -403.182211
Enthalpy at 298.15 K (Hartree): -403.181266
Free energy at 298.15 K (Hartree): -403.224736
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -1952.884564098
Atomization energy at 298.15 K (kcal/mol): -1965.1642877191
Atomization enthalpy at 298.15 K (kcal/mol): -1976.425564233
Atomization free energy at 298.15 K (kcal/mol): -1817.825174519