Molecule SMILES: CC1OC1C1C2CN1C2
Rotational constants A, B, C (GHz): 3.53764, 1.23333, 1.13666
Dipole moment mu (Debye): 1.9293
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1162.3571
Zero-point vibrational energy (Hartree): 0.171786
Internal energy at 0 K (Hartree): -403.042165
Internal energy at 298.15 K (Hartree): -403.034254
Enthalpy at 298.15 K (Hartree): -403.03331
Free energy at 298.15 K (Hartree): -403.074908
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1859.5087148621
Atomization energy at 298.15 K (kcal/mol): -1872.319938606
Atomization enthalpy at 298.15 K (kcal/mol): -1883.581842629
Atomization free energy at 298.15 K (kcal/mol): -1723.806756067