Molecule SMILES: CCC1CC(=O)C=CN1
Rotational constants A, B, C (GHz): 2.77612, 1.21787, 1.01837
Dipole moment mu (Debye): 5.2806
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1250.2866
Zero-point vibrational energy (Hartree): 0.172387
Internal energy at 0 K (Hartree): -403.194376
Internal energy at 298.15 K (Hartree): -403.1856
Enthalpy at 298.15 K (Hartree): -403.184656
Free energy at 298.15 K (Hartree): -403.22792
Heat capacity at 298.15 K (cal/mol K): 33.482
Atomization energy at 0 K (kcal/mol): -1955.022487261
Atomization energy at 298.15 K (kcal/mol): -1967.2909157201
Atomization enthalpy at 298.15 K (kcal/mol): -1978.552819743
Atomization free energy at 298.15 K (kcal/mol): -1819.823163175