Molecule SMILES: COC(=O)c1ncco1
Rotational constants A, B, C (GHz): 4.80496, 1.09322, 0.89562
Dipole moment mu (Debye): 1.1735
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1230.4071
Zero-point vibrational energy (Hartree): 0.101222
Internal energy at 0 K (Hartree): -473.876736
Internal energy at 298.15 K (Hartree): -473.868777
Enthalpy at 298.15 K (Hartree): -473.867833
Free energy at 298.15 K (Hartree): -473.910256
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1483.376682717
Atomization energy at 298.15 K (kcal/mol): -1490.825214547
Atomization enthalpy at 298.15 K (kcal/mol): -1498.52914254
Atomization free energy at 298.15 K (kcal/mol): -1387.763136387