Molecule SMILES: CCc1cc(nn1C)O
Rotational constants A, B, C (GHz): 2.90174, 1.19062, 0.91045
Dipole moment mu (Debye): 2.5599
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1310.8899
Zero-point vibrational energy (Hartree): 0.159541
Internal energy at 0 K (Hartree): -419.240599
Internal energy at 298.15 K (Hartree): -419.231133
Enthalpy at 298.15 K (Hartree): -419.230189
Free energy at 298.15 K (Hartree): -419.275752
Heat capacity at 298.15 K (cal/mol K): 34.057
Atomization energy at 0 K (kcal/mol): -1835.423664424
Atomization energy at 298.15 K (kcal/mol): -1846.3699314201
Atomization enthalpy at 298.15 K (kcal/mol): -1857.038839438
Atomization free energy at 298.15 K (kcal/mol): -1707.6113762861