Molecule SMILES: CCC1C(C=O)C2CN12
Rotational constants A, B, C (GHz): 2.10959, 1.56268, 1.06814
Dipole moment mu (Debye): 1.653
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1192.3556
Zero-point vibrational energy (Hartree): 0.169669
Internal energy at 0 K (Hartree): -403.110301
Internal energy at 298.15 K (Hartree): -403.101172
Enthalpy at 298.15 K (Hartree): -403.100227
Free energy at 298.15 K (Hartree): -403.145185
Heat capacity at 298.15 K (cal/mol K): 33.292
Atomization energy at 0 K (kcal/mol): -1902.2646680861
Atomization energy at 298.15 K (kcal/mol): -1914.3115858681
Atomization enthalpy at 298.15 K (kcal/mol): -1925.572862382
Atomization free energy at 298.15 K (kcal/mol): -1767.9062060601