Molecule SMILES: CC1C2CN2CCC1O
Rotational constants A, B, C (GHz): 2.16874, 1.7889, 1.30956
Dipole moment mu (Debye): 2.1167
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1086.3952
Zero-point vibrational energy (Hartree): 0.195993
Internal energy at 0 K (Hartree): -404.330219
Internal energy at 298.15 K (Hartree): -404.321596
Enthalpy at 298.15 K (Hartree): -404.320652
Free energy at 298.15 K (Hartree): -404.362794
Heat capacity at 298.15 K (cal/mol K): 34.395
Atomization energy at 0 K (kcal/mol): -2039.922572434
Atomization energy at 298.15 K (kcal/mol): -2054.0641152581
Atomization enthalpy at 298.15 K (kcal/mol): -2066.512011291
Atomization free energy at 298.15 K (kcal/mol): -1890.744230355