Molecule SMILES: Cn1cc(nn1)OC
Rotational constants A, B, C (GHz): 7.33019, 1.30804, 1.12576
Dipole moment mu (Debye): 2.9269
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1037.7801
Zero-point vibrational energy (Hartree): 0.119348
Internal energy at 0 K (Hartree): -395.969985
Internal energy at 298.15 K (Hartree): -395.962199
Enthalpy at 298.15 K (Hartree): -395.961255
Free energy at 298.15 K (Hartree): -396.002485
Heat capacity at 298.15 K (cal/mol K): 27.02
Atomization energy at 0 K (kcal/mol): -1421.197443416
Atomization energy at 298.15 K (kcal/mol): -1429.642459538
Atomization enthalpy at 298.15 K (kcal/mol): -1437.940011045
Atomization free energy at 298.15 K (kcal/mol): -1320.595828045