Molecule SMILES: CC1N2C(C)C1(O)C2C
Rotational constants A, B, C (GHz): 2.18468, 1.39518, 1.33632
Dipole moment mu (Debye): 1.6354
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1173.6866
Zero-point vibrational energy (Hartree): 0.192481
Internal energy at 0 K (Hartree): -404.271197
Internal energy at 298.15 K (Hartree): -404.261139
Enthalpy at 298.15 K (Hartree): -404.260195
Free energy at 298.15 K (Hartree): -404.305611
Heat capacity at 298.15 K (cal/mol K): 37.781
Atomization energy at 0 K (kcal/mol): -2002.885736236
Atomization energy at 298.15 K (kcal/mol): -2016.1268036451
Atomization enthalpy at 298.15 K (kcal/mol): -2028.574699678
Atomization free energy at 298.15 K (kcal/mol): -1854.861383208