Molecule SMILES: CC12NC1C1OCC21
Rotational constants A, B, C (GHz): 4.34019, 1.90762, 1.71971
Dipole moment mu (Debye): 3.2387
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 817.6417
Zero-point vibrational energy (Hartree): 0.143
Internal energy at 0 K (Hartree): -363.783178
Internal energy at 298.15 K (Hartree): -363.776488
Enthalpy at 298.15 K (Hartree): -363.775544
Free energy at 298.15 K (Hartree): -363.813633
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1601.182712341
Atomization energy at 298.15 K (kcal/mol): -1612.093838833
Atomization enthalpy at 298.15 K (kcal/mol): -1621.57738235
Atomization free energy at 298.15 K (kcal/mol): -1486.543093131