Molecule SMILES: CCC1C2CCN2C1=O
Rotational constants A, B, C (GHz): 2.8529, 1.35332, 1.08312
Dipole moment mu (Debye): 3.482
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1190.3409
Zero-point vibrational energy (Hartree): 0.171744
Internal energy at 0 K (Hartree): -403.144865
Internal energy at 298.15 K (Hartree): -403.136311
Enthalpy at 298.15 K (Hartree): -403.135367
Free energy at 298.15 K (Hartree): -403.178323
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -1923.953889162
Atomization energy at 298.15 K (kcal/mol): -1936.3616246191
Atomization enthalpy at 298.15 K (kcal/mol): -1947.623528642
Atomization free energy at 298.15 K (kcal/mol): -1788.7005993021