Molecule SMILES: C1OC1C1C2CN1C2
Rotational constants A, B, C (GHz): 5.22766, 1.58248, 1.52849
Dipole moment mu (Debye): 1.8492
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 878.9237
Zero-point vibrational energy (Hartree): 0.143921
Internal energy at 0 K (Hartree): -363.746397
Internal energy at 298.15 K (Hartree): -363.7399
Enthalpy at 298.15 K (Hartree): -363.738956
Free energy at 298.15 K (Hartree): -363.777332
Heat capacity at 298.15 K (cal/mol K): 25.299
Atomization energy at 0 K (kcal/mol): -1578.1023038121
Atomization energy at 298.15 K (kcal/mol): -1589.134539541
Atomization enthalpy at 298.15 K (kcal/mol): -1598.618083058
Atomization free energy at 298.15 K (kcal/mol): -1463.763888922