Molecule SMILES: CCC1COC(CO)=N1
Rotational constants A, B, C (GHz): 2.57326, 1.11346, 0.81936
Dipole moment mu (Debye): 3.0616
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1429.9388
Zero-point vibrational energy (Hartree): 0.170813
Internal energy at 0 K (Hartree): -440.307861
Internal energy at 298.15 K (Hartree): -440.298302
Enthalpy at 298.15 K (Hartree): -440.297357
Free energy at 298.15 K (Hartree): -440.343084
Heat capacity at 298.15 K (cal/mol K): 34.098
Atomization energy at 0 K (kcal/mol): -1889.5594933631
Atomization energy at 298.15 K (kcal/mol): -1901.335954766
Atomization enthalpy at 298.15 K (kcal/mol): -1912.59723128
Atomization free energy at 298.15 K (kcal/mol): -1755.157733216