Molecule SMILES: C1C2OCC3NC13C=C2
Rotational constants A, B, C (GHz): 2.55558, 2.23476, 1.61052
Dipole moment mu (Debye): 1.5757
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 876.7312
Zero-point vibrational energy (Hartree): 0.151094
Internal energy at 0 K (Hartree): -401.886533
Internal energy at 298.15 K (Hartree): -401.880152
Enthalpy at 298.15 K (Hartree): -401.879208
Free energy at 298.15 K (Hartree): -401.91672
Heat capacity at 298.15 K (cal/mol K): 27.744
Atomization energy at 0 K (kcal/mol): -1762.190854088
Atomization energy at 298.15 K (kcal/mol): -1774.185061114
Atomization enthalpy at 298.15 K (kcal/mol): -1784.260973127
Atomization free energy at 298.15 K (kcal/mol): -1638.255944061