Molecule SMILES: C1C2C3OC(CN12)C=C3
Rotational constants A, B, C (GHz): 3.03907, 1.96258, 1.65423
Dipole moment mu (Debye): 0.8704
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 874.585
Zero-point vibrational energy (Hartree): 0.151126
Internal energy at 0 K (Hartree): -401.91679
Internal energy at 298.15 K (Hartree): -401.910456
Enthalpy at 298.15 K (Hartree): -401.909512
Free energy at 298.15 K (Hartree): -401.947074
Heat capacity at 298.15 K (cal/mol K): 26.997
Atomization energy at 0 K (kcal/mol): -1781.1773939011
Atomization energy at 298.15 K (kcal/mol): -1793.20109385
Atomization enthalpy at 298.15 K (kcal/mol): -1803.277005863
Atomization free energy at 298.15 K (kcal/mol): -1657.303352247