Molecule SMILES: O=CCC1CC2CN12
Rotational constants A, B, C (GHz): 4.70851, 1.32278, 1.16462
Dipole moment mu (Debye): 3.5665
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1032.8257
Zero-point vibrational energy (Hartree): 0.141851
Internal energy at 0 K (Hartree): -363.819401
Internal energy at 298.15 K (Hartree): -363.811873
Enthalpy at 298.15 K (Hartree): -363.810929
Free energy at 298.15 K (Hartree): -363.85201
Heat capacity at 298.15 K (cal/mol K): 27.614
Atomization energy at 0 K (kcal/mol): -1623.9129708481
Atomization energy at 298.15 K (kcal/mol): -1634.298244798
Atomization enthalpy at 298.15 K (kcal/mol): -1643.781788315
Atomization free energy at 298.15 K (kcal/mol): -1510.625006024