Molecule SMILES: CC12OCC11NC2C=C1
Rotational constants A, B, C (GHz): 2.7157, 2.06993, 1.61102
Dipole moment mu (Debye): 1.1091
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 893.6079
Zero-point vibrational energy (Hartree): 0.147073
Internal energy at 0 K (Hartree): -401.784772
Internal energy at 298.15 K (Hartree): -401.777571
Enthalpy at 298.15 K (Hartree): -401.776627
Free energy at 298.15 K (Hartree): -401.815626
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1698.334910739
Atomization energy at 298.15 K (kcal/mol): -1709.814560385
Atomization enthalpy at 298.15 K (kcal/mol): -1719.890472398
Atomization free energy at 298.15 K (kcal/mol): -1574.818549215