Molecule SMILES: c1cc2n(c1)CCOC2
Rotational constants A, B, C (GHz): 3.57923, 1.5496, 1.12254
Dipole moment mu (Debye): 1.708
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1059.5273
Zero-point vibrational energy (Hartree): 0.151655
Internal energy at 0 K (Hartree): -401.985542
Internal energy at 298.15 K (Hartree): -401.978511
Enthalpy at 298.15 K (Hartree): -401.977567
Free energy at 298.15 K (Hartree): -402.016997
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1824.319892669
Atomization energy at 298.15 K (kcal/mol): -1835.9062188451
Atomization enthalpy at 298.15 K (kcal/mol): -1845.982130858
Atomization free energy at 298.15 K (kcal/mol): -1701.180664054