Molecule SMILES: c1[nH]nc(n1)OC2CC2
Rotational constants A, B, C (GHz): 5.53455, 1.00001, 0.89881
Dipole moment mu (Debye): 2.9716
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1272.426
Zero-point vibrational energy (Hartree): 0.126259
Internal energy at 0 K (Hartree): -434.065976
Internal energy at 298.15 K (Hartree): -434.058412
Enthalpy at 298.15 K (Hartree): -434.057468
Free energy at 298.15 K (Hartree): -434.098969
Heat capacity at 298.15 K (cal/mol K): 28.049
Atomization energy at 0 K (kcal/mol): -1577.584608887
Atomization energy at 298.15 K (kcal/mol): -1587.05811226
Atomization enthalpy at 298.15 K (kcal/mol): -1595.948032263
Atomization free energy at 298.15 K (kcal/mol): -1468.165237048