Molecule SMILES: CC1C2C(CC1O)N2C
Rotational constants A, B, C (GHz): 2.55095, 1.38159, 1.17584
Dipole moment mu (Debye): 0.7721
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1173.5084
Zero-point vibrational energy (Hartree): 0.194544
Internal energy at 0 K (Hartree): -404.325364
Internal energy at 298.15 K (Hartree): -404.316148
Enthalpy at 298.15 K (Hartree): -404.315204
Free energy at 298.15 K (Hartree): -404.35906
Heat capacity at 298.15 K (cal/mol K): 35.533
Atomization energy at 0 K (kcal/mol): -2036.876016239
Atomization energy at 298.15 K (kcal/mol): -2050.6454462261
Atomization enthalpy at 298.15 K (kcal/mol): -2063.093342259
Atomization free energy at 298.15 K (kcal/mol): -1888.4011117491