Molecule SMILES: CCC1C(O)C2C(C)N12
Rotational constants A, B, C (GHz): 2.10979, 1.43576, 1.24662
Dipole moment mu (Debye): 1.7992
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1185.5498
Zero-point vibrational energy (Hartree): 0.193767
Internal energy at 0 K (Hartree): -404.298555
Internal energy at 298.15 K (Hartree): -404.28898
Enthalpy at 298.15 K (Hartree): -404.288036
Free energy at 298.15 K (Hartree): -404.332641
Heat capacity at 298.15 K (cal/mol K): 36.399
Atomization energy at 0 K (kcal/mol): -2020.0531274581
Atomization energy at 298.15 K (kcal/mol): -2033.597281714
Atomization enthalpy at 298.15 K (kcal/mol): -2046.045177747
Atomization free energy at 298.15 K (kcal/mol): -1871.8229514781