Molecule SMILES: CCOCc1cnn[nH]1
Rotational constants A, B, C (GHz): 5.83468, 0.73287, 0.65915
Dipole moment mu (Debye): 5.6725
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1669.4883
Zero-point vibrational energy (Hartree): 0.147853
Internal energy at 0 K (Hartree): -435.255438
Internal energy at 298.15 K (Hartree): -435.246377
Enthalpy at 298.15 K (Hartree): -435.245432
Free energy at 298.15 K (Hartree): -435.291653
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1696.1310991311
Atomization energy at 298.15 K (kcal/mol): -1706.4423270191
Atomization enthalpy at 298.15 K (kcal/mol): -1716.517611523
Atomization free energy at 298.15 K (kcal/mol): -1575.3625995181