Molecule SMILES: Cn1c(cnn1)OC
Rotational constants A, B, C (GHz): 3.51712, 1.96853, 1.28267
Dipole moment mu (Debye): 4.8582
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 917.6442
Zero-point vibrational energy (Hartree): 0.11937
Internal energy at 0 K (Hartree): -395.967062
Internal energy at 298.15 K (Hartree): -395.95923
Enthalpy at 298.15 K (Hartree): -395.958285
Free energy at 298.15 K (Hartree): -395.999743
Heat capacity at 298.15 K (cal/mol K): 27.005
Atomization energy at 0 K (kcal/mol): -1419.363234609
Atomization energy at 298.15 K (kcal/mol): -1427.779385317
Atomization enthalpy at 298.15 K (kcal/mol): -1436.076309315
Atomization free energy at 298.15 K (kcal/mol): -1318.875198367