Molecule SMILES: C1NC11C2CC1OC2
Rotational constants A, B, C (GHz): 3.91846, 2.06592, 1.88803
Dipole moment mu (Debye): 1.7865
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 777.6079
Zero-point vibrational energy (Hartree): 0.144667
Internal energy at 0 K (Hartree): -363.803433
Internal energy at 298.15 K (Hartree): -363.79721
Enthalpy at 298.15 K (Hartree): -363.796266
Free energy at 298.15 K (Hartree): -363.833474
Heat capacity at 298.15 K (cal/mol K): 25.42
Atomization energy at 0 K (kcal/mol): -1613.892907136
Atomization energy at 298.15 K (kcal/mol): -1625.0970803311
Atomization enthalpy at 298.15 K (kcal/mol): -1634.580623848
Atomization free energy at 298.15 K (kcal/mol): -1498.9934992