Molecule SMILES: C1NC11CC2OC12
Rotational constants A, B, C (GHz): 6.12748, 2.3641, 2.13336
Dipole moment mu (Debye): 1.1681
Isotropic polarizability alpha (Bohr^3): 57.27
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 638.4985
Zero-point vibrational energy (Hartree): 0.113999
Internal energy at 0 K (Hartree): -324.497671
Internal energy at 298.15 K (Hartree): -324.491922
Enthalpy at 298.15 K (Hartree): -324.490978
Free energy at 298.15 K (Hartree): -324.527013
Heat capacity at 298.15 K (cal/mol K): 22.367
Atomization energy at 0 K (kcal/mol): -1326.21517114
Atomization energy at 298.15 K (kcal/mol): -1335.05049786
Atomization enthalpy at 298.15 K (kcal/mol): -1342.755680871
Atomization free energy at 298.15 K (kcal/mol): -1233.37521459