Molecule SMILES: CN1C2C1C1C2C1(C)O
Rotational constants A, B, C (GHz): 3.78207, 1.27897, 1.1221
Dipole moment mu (Debye): 3.1375
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1162.058
Zero-point vibrational energy (Hartree): 0.1696
Internal energy at 0 K (Hartree): -403.057798
Internal energy at 298.15 K (Hartree): -403.049493
Enthalpy at 298.15 K (Hartree): -403.048548
Free energy at 298.15 K (Hartree): -403.089874
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1869.318563059
Atomization energy at 298.15 K (kcal/mol): -1881.882548257
Atomization enthalpy at 298.15 K (kcal/mol): -1893.143824771
Atomization free energy at 298.15 K (kcal/mol): -1733.198055761