Molecule SMILES: COC12C3CN(C13)C2C
Rotational constants A, B, C (GHz): 2.58834, 1.62315, 1.28031
Dipole moment mu (Debye): 2.0356
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1073.1375
Zero-point vibrational energy (Hartree): 0.170512
Internal energy at 0 K (Hartree): -403.056329
Internal energy at 298.15 K (Hartree): -403.047862
Enthalpy at 298.15 K (Hartree): -403.046918
Free energy at 298.15 K (Hartree): -403.089256
Heat capacity at 298.15 K (cal/mol K): 32.55
Atomization energy at 0 K (kcal/mol): -1868.3967523381
Atomization energy at 298.15 K (kcal/mol): -1880.8590810781
Atomization enthalpy at 298.15 K (kcal/mol): -1892.120985101
Atomization free energy at 298.15 K (kcal/mol): -1732.8102551991