Molecule SMILES: CC1C2OC1C1NC21
Rotational constants A, B, C (GHz): 4.25139, 1.99168, 1.84044
Dipole moment mu (Debye): 1.4666
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 789.8373
Zero-point vibrational energy (Hartree): 0.144183
Internal energy at 0 K (Hartree): -363.791373
Internal energy at 298.15 K (Hartree): -363.785134
Enthalpy at 298.15 K (Hartree): -363.78419
Free energy at 298.15 K (Hartree): -363.821296
Heat capacity at 298.15 K (cal/mol K): 25.847
Atomization energy at 0 K (kcal/mol): -1606.3251485961
Atomization energy at 298.15 K (kcal/mol): -1617.519281647
Atomization enthalpy at 298.15 K (kcal/mol): -1627.002825164
Atomization free energy at 298.15 K (kcal/mol): -1491.351694598