Molecule SMILES: CC1OCC2NC2C1C
Rotational constants A, B, C (GHz): 2.44028, 1.66643, 1.17606
Dipole moment mu (Debye): 2.4612
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1132.5913
Zero-point vibrational energy (Hartree): 0.195939
Internal energy at 0 K (Hartree): -404.334244
Internal energy at 298.15 K (Hartree): -404.325683
Enthalpy at 298.15 K (Hartree): -404.324739
Free energy at 298.15 K (Hartree): -404.366942
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -2042.4482961591
Atomization energy at 298.15 K (kcal/mol): -2056.628744541
Atomization enthalpy at 298.15 K (kcal/mol): -2069.076640574
Atomization free energy at 298.15 K (kcal/mol): -1893.347137687