Molecule SMILES: c1c2c(n[nH]1)OCC2
Rotational constants A, B, C (GHz): 4.90934, 2.112, 1.50813
Dipole moment mu (Debye): 3.4194
Isotropic polarizability alpha (Bohr^3): 62.73
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 785.0717
Zero-point vibrational energy (Hartree): 0.111075
Internal energy at 0 K (Hartree): -378.73332
Internal energy at 298.15 K (Hartree): -378.727199
Enthalpy at 298.15 K (Hartree): -378.726255
Free energy at 298.15 K (Hartree): -378.763674
Heat capacity at 298.15 K (cal/mol K): 23.181
Atomization energy at 0 K (kcal/mol): -1421.634817189
Atomization energy at 298.15 K (kcal/mol): -1430.236710561
Atomization enthalpy at 298.15 K (kcal/mol): -1437.941266063
Atomization free energy at 298.15 K (kcal/mol): -1326.680155309