Molecule SMILES: CN1C2C=CCC(O)C12
Rotational constants A, B, C (GHz): 2.17529, 1.79923, 1.36954
Dipole moment mu (Debye): 2.5552
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1038.7613
Zero-point vibrational energy (Hartree): 0.172049
Internal energy at 0 K (Hartree): -403.120867
Internal energy at 298.15 K (Hartree): -403.112476
Enthalpy at 298.15 K (Hartree): -403.111532
Free energy at 298.15 K (Hartree): -403.153443
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -1908.89492818
Atomization energy at 298.15 K (kcal/mol): -1921.4049476041
Atomization enthalpy at 298.15 K (kcal/mol): -1932.666851627
Atomization free energy at 298.15 K (kcal/mol): -1773.088175382