Molecule SMILES: C1NC1C1OC2CC12
Rotational constants A, B, C (GHz): 5.38914, 1.39778, 1.27159
Dipole moment mu (Debye): 1.5337
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 982.3796
Zero-point vibrational energy (Hartree): 0.143202
Internal energy at 0 K (Hartree): -363.781924
Internal energy at 298.15 K (Hartree): -363.77497
Enthalpy at 298.15 K (Hartree): -363.774026
Free energy at 298.15 K (Hartree): -363.813464
Heat capacity at 298.15 K (cal/mol K): 26.686
Atomization energy at 0 K (kcal/mol): -1600.395816055
Atomization energy at 298.15 K (kcal/mol): -1611.141280171
Atomization enthalpy at 298.15 K (kcal/mol): -1620.624823688
Atomization free energy at 298.15 K (kcal/mol): -1486.43704411