Molecule SMILES: Cc1cc(nn1C)O
Rotational constants A, B, C (GHz): 3.83874, 1.74421, 1.21787
Dipole moment mu (Debye): 2.5897
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 969.1429
Zero-point vibrational energy (Hartree): 0.13089
Internal energy at 0 K (Hartree): -379.953492
Internal energy at 298.15 K (Hartree): -379.945313
Enthalpy at 298.15 K (Hartree): -379.944369
Free energy at 298.15 K (Hartree): -379.98634
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1559.452108823
Atomization energy at 298.15 K (kcal/mol): -1568.539694161
Atomization enthalpy at 298.15 K (kcal/mol): -1577.430241673
Atomization free energy at 298.15 K (kcal/mol): -1452.691492617