Molecule SMILES: c1c[nH]nc1OC2CC2
Rotational constants A, B, C (GHz): 5.38688, 0.97957, 0.87837
Dipole moment mu (Debye): 1.8586
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1312.7521
Zero-point vibrational energy (Hartree): 0.137422
Internal energy at 0 K (Hartree): -418.002198
Internal energy at 298.15 K (Hartree): -417.994346
Enthalpy at 298.15 K (Hartree): -417.993402
Free energy at 298.15 K (Hartree): -418.035422
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1686.1675112291
Atomization energy at 298.15 K (kcal/mol): -1696.349472263
Atomization enthalpy at 298.15 K (kcal/mol): -1705.832388271
Atomization free energy at 298.15 K (kcal/mol): -1570.515720002