Molecule SMILES: c1c2n(nn1)CCOC2
Rotational constants A, B, C (GHz): 3.69958, 1.57692, 1.14908
Dipole moment mu (Debye): 4.0871
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1006.5178
Zero-point vibrational energy (Hartree): 0.128426
Internal energy at 0 K (Hartree): -434.066665
Internal energy at 298.15 K (Hartree): -434.060003
Enthalpy at 298.15 K (Hartree): -434.059059
Free energy at 298.15 K (Hartree): -434.097912
Heat capacity at 298.15 K (cal/mol K): 25.655
Atomization energy at 0 K (kcal/mol): -1578.016962588
Atomization energy at 298.15 K (kcal/mol): -1588.056479079
Atomization enthalpy at 298.15 K (kcal/mol): -1596.946399082
Atomization free energy at 298.15 K (kcal/mol): -1467.501960035