Molecule SMILES: c1nc2c(o1)CCOC2
Rotational constants A, B, C (GHz): 3.55765, 1.56997, 1.1311
Dipole moment mu (Debye): 1.9247
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1021.3186
Zero-point vibrational energy (Hartree): 0.127858
Internal energy at 0 K (Hartree): -437.920415
Internal energy at 298.15 K (Hartree): -437.913752
Enthalpy at 298.15 K (Hartree): -437.912807
Free energy at 298.15 K (Hartree): -437.95156
Heat capacity at 298.15 K (cal/mol K): 25.977
Atomization energy at 0 K (kcal/mol): -1647.1188811771
Atomization energy at 298.15 K (kcal/mol): -1657.158397668
Atomization enthalpy at 298.15 K (kcal/mol): -1666.047690162
Atomization free energy at 298.15 K (kcal/mol): -1536.900062872