Molecule SMILES: CN1C2COCC12CO
Rotational constants A, B, C (GHz): 2.62098, 1.37119, 1.20761
Dipole moment mu (Debye): 1.4081
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1129.4621
Zero-point vibrational energy (Hartree): 0.171167
Internal energy at 0 K (Hartree): -440.24908
Internal energy at 298.15 K (Hartree): -440.240115
Enthalpy at 298.15 K (Hartree): -440.239171
Free energy at 298.15 K (Hartree): -440.282961
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1852.673886834
Atomization energy at 298.15 K (kcal/mol): -1864.823088583
Atomization enthalpy at 298.15 K (kcal/mol): -1876.084992606
Atomization free energy at 298.15 K (kcal/mol): -1717.430009609