Molecule SMILES: C1Cc2c(n[nH]c2O)C1
Rotational constants A, B, C (GHz): 3.17802, 1.50804, 1.04844
Dipole moment mu (Debye): 2.7835
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1103.3904
Zero-point vibrational energy (Hartree): 0.139331
Internal energy at 0 K (Hartree): -418.035671
Internal energy at 298.15 K (Hartree): -418.028087
Enthalpy at 298.15 K (Hartree): -418.027143
Free energy at 298.15 K (Hartree): -418.067545
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1707.172119986
Atomization energy at 298.15 K (kcal/mol): -1717.5222534321
Atomization enthalpy at 298.15 K (kcal/mol): -1727.00516944
Atomization free energy at 298.15 K (kcal/mol): -1590.6731916091