Molecule SMILES: CC12COCC1C1NC21
Rotational constants A, B, C (GHz): 2.35875, 1.90361, 1.46051
Dipole moment mu (Debye): 3.0823
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 988.801
Zero-point vibrational energy (Hartree): 0.173147
Internal energy at 0 K (Hartree): -403.101591
Internal energy at 298.15 K (Hartree): -403.09406
Enthalpy at 298.15 K (Hartree): -403.093115
Free energy at 298.15 K (Hartree): -403.133152
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -1896.7990646961
Atomization energy at 298.15 K (kcal/mol): -1909.8487418601
Atomization enthalpy at 298.15 K (kcal/mol): -1921.110018374
Atomization free energy at 298.15 K (kcal/mol): -1760.355390263