Molecule SMILES: C1OC2C1C21CC2NC12
Rotational constants A, B, C (GHz): 4.38945, 1.2409, 1.20132
Dipole moment mu (Debye): 3.1955
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1075.5377
Zero-point vibrational energy (Hartree): 0.148673
Internal energy at 0 K (Hartree): -401.84109
Internal energy at 298.15 K (Hartree): -401.833986
Enthalpy at 298.15 K (Hartree): -401.833042
Free energy at 298.15 K (Hartree): -401.872609
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1733.6749626011
Atomization energy at 298.15 K (kcal/mol): -1745.2154806201
Atomization enthalpy at 298.15 K (kcal/mol): -1755.291392633
Atomization free energy at 298.15 K (kcal/mol): -1610.5758945621