Molecule SMILES: CC1NC2C3OC12C=C3
Rotational constants A, B, C (GHz): 3.55327, 1.51582, 1.41782
Dipole moment mu (Debye): 1.6535
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 981.5072
Zero-point vibrational energy (Hartree): 0.147291
Internal energy at 0 K (Hartree): -401.786671
Internal energy at 298.15 K (Hartree): -401.779368
Enthalpy at 298.15 K (Hartree): -401.778424
Free energy at 298.15 K (Hartree): -401.817847
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1699.52655033
Atomization energy at 298.15 K (kcal/mol): -1710.942194058
Atomization enthalpy at 298.15 K (kcal/mol): -1721.018106071
Atomization free energy at 298.15 K (kcal/mol): -1576.212246704