Molecule SMILES: C1C2CN1CC=CCO2
Rotational constants A, B, C (GHz): 2.47714, 1.96511, 1.39451
Dipole moment mu (Debye): 0.5244
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 978.4426
Zero-point vibrational energy (Hartree): 0.173409
Internal energy at 0 K (Hartree): -403.064851
Internal energy at 298.15 K (Hartree): -403.057559
Enthalpy at 298.15 K (Hartree): -403.056615
Free energy at 298.15 K (Hartree): -403.096055
Heat capacity at 298.15 K (cal/mol K): 30.38
Atomization energy at 0 K (kcal/mol): -1873.744384036
Atomization energy at 298.15 K (kcal/mol): -1886.9440358511
Atomization enthalpy at 298.15 K (kcal/mol): -1898.205939874
Atomization free energy at 298.15 K (kcal/mol): -1737.07668889