Molecule SMILES: CC12NC3(COC13)C=C2
Rotational constants A, B, C (GHz): 3.23371, 1.62211, 1.48216
Dipole moment mu (Debye): 1.5772
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 961.3429
Zero-point vibrational energy (Hartree): 0.147268
Internal energy at 0 K (Hartree): -401.79472
Internal energy at 298.15 K (Hartree): -401.787428
Enthalpy at 298.15 K (Hartree): -401.786484
Free energy at 298.15 K (Hartree): -401.825787
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1704.577370271
Atomization energy at 298.15 K (kcal/mol): -1715.999916598
Atomization enthalpy at 298.15 K (kcal/mol): -1726.075828611
Atomization free energy at 298.15 K (kcal/mol): -1581.194668164